6-[4-(hydroxymethyl)piperidin-1-yl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 743764
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-24-8-5-18(14-24)11-23-21(27)19-3-4-20(22-12-19)25-9-6-17(15-26)7-10-25/h3-4,12,16-18,26H,5-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: BOEHAHVQCVDGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-[4-(hydroxymethyl)-1-piperidinyl]-N-[(1-isobutyl-3-pyrrolidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.555029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8909608
• LogD (pH = 7.4): -0.8289813
• Log P: 1.6397496
• 摩尔折射率: 110.4741 cm^3
• 极化性: 41.71417 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.54
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6