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

• ChemBase编号: 650771
• 分子式: C19H24ClFN2O4
• 平均质量: 398.8562632
• 单一同位素质量: 398.14086316
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)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(F)cc(c1)Cl
• InChI: InChI=1S/C19H24ClFN2O4/c20-15-9-14(10-16(21)11-15)19(26)23-4-3-17(22-5-7-27-8-6-22)13(12-23)1-2-18(24)25/h9-11,13,17H,1-8,12H2,(H,24,25)/t13-,17+/m1/s1
• InChIKey: HQVZGSGPAQXXFS-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6128697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83234006
• LogD (pH = 7.4): -1.0054296
• Log P: -0.8357018
• 摩尔折射率: 99.7604 cm^3
• 极化性: 38.21278 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: 0.78
• LOG S: -2.77
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5