1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 627960
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCc2ccncc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CCc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c22-17(5-4-16-6-9-19-10-7-16)21-13-3-8-18(23,15-21)14-20-11-1-2-12-20/h6-7,9-10,23H,1-5,8,11-15H2
• InChIKey: IULRXBYVXBHTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.849174
• LogD (pH = 7.4): -1.3239955
• Log P: 0.6019731
• 摩尔折射率: 90.3785 cm^3
• 极化性: 35.2645 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.04
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5