1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 582131
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O2/c1-19-12-15(11-18-19)5-6-16(22)21-10-4-7-17(23,14-21)13-20-8-2-3-9-20/h11-12,23H,2-10,13-14H2,1H3
• InChIKey: BITREACFVLLNFB-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-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -3.0871792
• LogD (pH = 7.4): -1.6767234
• Log P: 0.24750558
• 摩尔折射率: 101.4388 cm^3
• 极化性: 34.742237 Å^3
• 极化表面积: 61.6 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: 0.41
• LOG S: -1.89
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5