3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

• ChemBase ID: 550465
• Molecular Formular: C34H45N3O4
• Molecular Mass: 559.7388
• Monoisotopic Mass: 559.34100694
• SMILES: c1(c(cc(cc1OC)CNC(=O)CC[C@@H]1[C@@H](CCN(C1)CC(c1ccccc1)c1ccccc1)N(C)C)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N(C)C)CC(c2ccccc2)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C34H45N3O4/c1-36(2)30-18-19-37(24-29(26-12-8-6-9-13-26)27-14-10-7-11-15-27)23-28(30)16-17-33(38)35-22-25-20-31(39-3)34(41-5)32(21-25)40-4/h6-15,20-21,28-30H,16-19,22-24H2,1-5H3,(H,35,38)/t28-,30+/m0/s1
• InChIKey: JCSRBVUJZRZHGZ-MFMCTBQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• Synonyms: 3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]-N-(3,4,5-trimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.378181
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5039941
• LogD (pH = 7.4): 0.8336541
• Log P: 4.4452987
• Molar Refractivity: 165.3783 cm^3
• Polarizability: 64.479965 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.5
• LOG S: -3.56
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 9