N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 513985
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2CCN(CC2)C(C)C)cccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H28N4O/c1-15(2)23-11-8-17(9-12-23)20(25)22-14-18-6-4-5-7-19(18)24-13-10-21-16(24)3/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3,(H,22,25)
• InChIKey: SESGLVZPBOJVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.81054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2618754
• LogD (pH = 7.4): -0.12740938
• Log P: 2.0640988
• 摩尔折射率: 111.258 cm^3
• 极化性: 39.611546 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5