(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-ol

• ChemBase编号: 565799
• 分子式: C20H19F2NO5
• 平均质量: 391.3653664
• 单一同位素质量: 391.12312915
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19F2NO5/c1-26-19-14(21)4-3-13(18(19)22)20(25)23-7-6-12(15(24)9-23)11-2-5-16-17(8-11)28-10-27-16/h2-5,8,12,15,24H,6-7,9-10H2,1H3/t12-,15+/m0/s1
• InChIKey: ZSEQFZNZQYJPRP-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2964437
• LogD (pH = 7.4): 2.2964437
• Log P: 2.2964437
• 摩尔折射率: 95.6628 cm^3
• 极化性: 36.345467 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.78
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3