3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 715516
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26F2N2O2/c20-16-6-4-15(17(21)12-16)5-7-18(24)23-11-3-8-19(25,14-23)13-22-9-1-2-10-22/h4,6,12,25H,1-3,5,7-11,13-14H2
• InChIKey: OITINKDINJKHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2,4-difluorophenyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2295321
• LogD (pH = 7.4): 0.18082179
• Log P: 2.1050494
• 摩尔折射率: 92.9682 cm^3
• 极化性: 35.53534 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5