3-[(3R,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 613269
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C20H30N2O4/c1-4-13-26-18-8-6-5-7-16(18)20(25)22-12-11-17(21(2)3)15(14-22)9-10-19(23)24/h5-8,15,17H,4,9-14H2,1-3H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: ZARZQJHZASYAMZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-propoxybenzoyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8126323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.670096
• LogD (pH = 7.4): -0.6639181
• Log P: -0.6634196
• 摩尔折射率: 101.4005 cm^3
• 极化性: 39.097412 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8