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

• ChemBase编号: 372161
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CCC(CC1)O
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCC(CC1)O)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)13-23-8-5-16(14-23)11-22-20(26)17-3-4-19(21-12-17)24-9-6-18(25)7-10-24/h3-4,12,15-16,18,25H,5-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: GDQUADRQHLJDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3512874
• LogD (pH = 7.4): -1.2895643
• Log P: 1.1791488
• 摩尔折射率: 105.6561 cm^3
• 极化性: 39.87379 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.28
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5