3-[(3R,4S)-1-(5-chloro-2-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 567599
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C20H27ClN2O4/c1-14-2-4-16(21)12-17(14)20(26)23-7-6-18(22-8-10-27-11-9-22)15(13-23)3-5-19(24)25/h2,4,12,15,18H,3,5-11,13H2,1H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: USBUAMDHSXZFLG-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-chloro-2-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-chloro-2-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(5-chloro-2-methylbenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.714506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4566338
• LogD (pH = 7.4): -0.62220913
• Log P: -0.4588347
• 摩尔折射率: 104.5852 cm^3
• 极化性: 40.215553 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.29
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5