1-(2,6-difluoro-4-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 653248
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24F2N2O3/c1-25-13-9-14(19)16(15(20)10-13)17(23)22-8-4-5-18(24,12-22)11-21-6-2-3-7-21/h9-10,24H,2-8,11-12H2,1H3
• InChIKey: KVGVLBMFALDLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-4-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(2,6-difluoro-4-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2,6-difluoro-4-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7772893
• LogD (pH = 7.4): -0.304725
• Log P: 1.522644
• 摩尔折射率: 90.779 cm^3
• 极化性: 34.227535 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4