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

• ChemBase ID: 429096
• Molecular Formular: C32H41N3O3
• Molecular Mass: 515.68624
• Monoisotopic Mass: 515.31479219
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NCCc1ccc(cc1)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C32H41N3O3/c1-37-29-12-9-25(10-13-29)15-17-33-32(36)14-11-28-24-34(18-16-31(28)35-19-21-38-22-20-35)23-27-7-4-6-26-5-2-3-8-30(26)27/h2-10,12-13,28,31H,11,14-24H2,1H3,(H,33,36)/t28-,31+/m0/s1
• InChIKey: RTCBAZMRHVLAMH-QCENPCRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.885377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.049738593
• LogD (pH = 7.4): 1.7309326
• Log P: 4.0328407
• Molar Refractivity: 153.41 cm^3
• Polarizability: 61.11219 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -3.57
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9