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

• ChemBase编号: 422359
• 分子式: C32H41N3O4
• 平均质量: 531.68564
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2,3-dimethoxybenzyl)-3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.5537615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49607104
• LogD (pH = 7.4): 1.2846001
• Log P: 3.5865083
• 摩尔折射率: 155.1182 cm^3
• 极化性: 61.76044 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -2.12
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8