2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 674911
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(CCC(CC(=O)NCC(c2cnccc2)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C16H25N3O2/c1-2-19-8-5-13(6-9-19)10-16(21)18-12-15(20)14-4-3-7-17-11-14/h3-4,7,11,13,15,20H,2,5-6,8-10,12H2,1H3,(H,18,21)
• InChIKey: QIPYCMLBDDHQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-ethylpiperidin-4-yl)-N-(2-hydroxy-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): -1.5530336
• Log P: 0.101888746
• 摩尔折射率: 82.8308 cm^3
• 极化性: 32.306084 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.842502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1789358

Provided by Chembridge

• Log P: -0.13
• LOG S: -1.23
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2