2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 325290
• 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)ccn2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1nccc(c1)C(=O)NC(C)C)O)C
• InChI: InChI=1S/C19H31N3O2/c1-13(2)11-17(23)15-6-9-22(10-7-15)18-12-16(5-8-20-18)19(24)21-14(3)4/h5,8,12-15,17,23H,6-7,9-11H2,1-4H3,(H,21,24)
• InChIKey: FMMUDONTDCEWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.305561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6943235
• LogD (pH = 7.4): 2.7542946
• Log P: 2.7551196
• 摩尔折射率: 98.4204 cm^3
• 极化性: 37.232414 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: 0.45
• LOG S: -2.02
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6