3-[(3R,4S)-1-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 654791
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1c(Cl)cccc1C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-12-5-4-6-14(19)17(12)20-18(25)22-10-9-15(21(2)3)13(11-22)7-8-16(23)24/h4-6,13,15H,7-11H2,1-3H3,(H,20,25)(H,23,24)/t13-,15+/m1/s1
• InChIKey: IRWNOFUJAVXPBK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[(2-chloro-6-methylphenyl)amino]carbonyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0163193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22495803
• LogD (pH = 7.4): -0.21454409
• Log P: -0.2141254
• 摩尔折射率: 99.972 cm^3
• 极化性: 37.90862 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5