N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 788692
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncc[nH]2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-22(13-16-20-9-10-21-16)18(25)14-5-6-17(24)23(12-14)11-7-15-4-2-3-8-19-15/h2-4,8-10,14H,5-7,11-13H2,1H3,(H,20,21)
• InChIKey: UVCYQQAYOKCUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0622082
• LogD (pH = 7.4): -0.41315466
• Log P: -0.38784823
• 摩尔折射率: 92.9844 cm^3
• 极化性: 35.956898 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.88
• LOG S: -0.95
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6