N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 535991
• Molecular Formular: C31H41N3O3
• Molecular Mass: 503.67554
• Monoisotopic Mass: 503.31479219
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc2c(cc1)cccc2)N(C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H41N3O3/c1-33(2)28-16-18-34(21-24-9-11-25-7-5-6-8-26(25)19-24)22-27(28)12-14-31(35)32-17-15-23-10-13-29(36-3)30(20-23)37-4/h5-11,13,19-20,27-28H,12,14-18,21-22H2,1-4H3,(H,32,35)/t27-,28+/m0/s1
• InChIKey: CZBGFRACWRVIQP-WUFINQPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S*,4R*)-4-(dimethylamino)-1-(2-naphthylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.820566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1617494
• LogD (pH = 7.4): 1.1854019
• Log P: 4.09367
• Molar Refractivity: 150.7987 cm^3
• Polarizability: 59.98819 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -4.29
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8