N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 667241
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c2c(CNC(=O)C3N(C)CCCC3)cccn2)cncc1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C16H21N5O/c1-20-9-3-2-6-14(20)16(22)19-11-13-5-4-7-18-15(13)21-10-8-17-12-21/h4-5,7-8,10,12,14H,2-3,6,9,11H2,1H3,(H,19,22)
• InChIKey: FABUJICTSTXQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.139269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7205099
• LogD (pH = 7.4): 0.4323124
• Log P: 1.0116314
• 摩尔折射率: 95.3965 cm^3
• 极化性: 32.582394 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.77
• 极化表面积: 63.05 Å^2