4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 400608
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(c2cc(C(=O)NC(C)C)ncc2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1)C(=O)NC(C)C)CC(C)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)11-19(13-23)7-5-9-22(12-19)16-6-8-20-17(10-16)18(24)21-15(3)4/h6,8,10,14-15,23H,5,7,9,11-13H2,1-4H3,(H,21,24)
• InChIKey: MQNPDEGMNAOAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-N-isopropylpyridine-2-carboxamide
• 别名: 4-[3-(hydroxymethyl)-3-isobutyl-1-piperidinyl]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.542719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.522048
• LogD (pH = 7.4): 2.585021
• Log P: 2.585892
• 摩尔折射率: 97.6372 cm^3
• 极化性: 37.23352 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6