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

• ChemBase编号: 785698
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc2c(cc1)cccc2)N(C)C)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-31(2)27-15-16-32(19-21-9-10-22-7-5-6-8-23(22)17-21)20-24(27)11-14-29(33)30-26-13-12-25(34-3)18-28(26)35-4/h5-10,12-13,17-18,24,27H,11,14-16,19-20H2,1-4H3,(H,30,33)/t24-,27+/m0/s1
• InChIKey: PYYKUHJLZDQMDT-RPLLCQBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.81023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1573138
• LogD (pH = 7.4): 1.1898497
• Log P: 4.098104
• 摩尔折射率: 142.9895 cm^3
• 极化性: 56.284763 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.01
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6