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

• ChemBase编号: 394070
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N2CCCCC2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)14-23-11-8-17(15-23)12-22-20(25)18-6-7-19(21-13-18)24-9-4-3-5-10-24/h6-7,13,16-17H,3-5,8-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: KZZAIWWBZCFGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(piperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-piperidin-1-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.611791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81929296
• LogD (pH = 7.4): 0.24272206
• Log P: 2.7114553
• 摩尔折射率: 104.0738 cm^3
• 极化性: 39.25263 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.49
• LOG S: -4.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6