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

• ChemBase ID: 699312
• Molecular Formular: C31H39N3O2
• Molecular Mass: 485.66026
• Monoisotopic Mass: 485.3042275
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)Nc1ccc(cc1)OC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H39N3O2/c1-33(2)30-20-21-34(23-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25)22-26(30)14-19-31(35)32-27-15-17-28(36-3)18-16-27/h4-13,15-18,26,29-30H,14,19-23H2,1-3H3,(H,32,35)/t26-,30+/m0/s1
• InChIKey: WZDCEEUZEQODHB-FREGXXQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8955561
• LogD (pH = 7.4): 1.4420921
• Log P: 5.0537367
• Molar Refractivity: 149.3977 cm^3
• Polarizability: 57.62805 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -3.57
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8