1-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 583429
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22F2N2O2/c18-14-6-3-5-13(15(14)19)16(22)21-10-4-7-17(23,12-21)11-20-8-1-2-9-20/h3,5-6,23H,1-2,4,7-12H2
• InChIKey: VBJDQZWCSCFNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6264154
• LogD (pH = 7.4): -0.1649587
• Log P: 1.6803154
• 摩尔折射率: 84.3158 cm^3
• 极化性: 31.671886 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3