1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 749296
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)CCc2cnccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C14H20N2O3/c17-11-14(19)6-2-8-16(10-14)13(18)5-4-12-3-1-7-15-9-12/h1,3,7,9,17,19H,2,4-6,8,10-11H2
• InChIKey: JHNZLSPXKWEOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(hydroxymethyl)-1-[3-(3-pyridinyl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6044827
• LogD (pH = 7.4): -0.5138934
• Log P: -0.5125709
• 摩尔折射率: 71.1107 cm^3
• 极化性: 27.741201 Å^3
• 极化表面积: 73.66 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: 2
• Log P: -0.76
• LOG S: -0.49
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4