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

• ChemBase ID: 422359
• Molecular Formular: C32H41N3O4
• Molecular Mass: 531.68564
• Monoisotopic Mass: 531.30970681
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NCc1c(c(OC)ccc1)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C32H41N3O4/c1-37-30-12-6-9-25(32(30)38-2)21-33-31(36)14-13-27-23-34(16-15-29(27)35-17-19-39-20-18-35)22-26-10-5-8-24-7-3-4-11-28(24)26/h3-12,27,29H,13-23H2,1-2H3,(H,33,36)/t27-,29+/m0/s1
• InChIKey: VVEDOBYRJOCTID-LMSSTIIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5537615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.49607104
• LogD (pH = 7.4): 1.2846001
• Log P: 3.5865083
• Molar Refractivity: 155.1182 cm^3
• Polarizability: 61.76044 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.54
• LOG S: -2.12
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8