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

• ChemBase编号: 554444
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3cncc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C22H23N5O2/c28-21-9-8-18(14-27(21)15-19-6-3-4-10-24-19)22(29)25-13-17-5-1-2-7-20(17)26-12-11-23-16-26/h1-7,10-12,16,18H,8-9,13-15H2,(H,25,29)
• InChIKey: MVWPMBJVIYJPCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.467429
• LogD (pH = 7.4): 0.92733026
• Log P: 0.9599311
• 摩尔折射率: 119.0549 cm^3
• 极化性: 42.52364 Å^3
• 极化表面积: 80.12 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: 0.33
• LOG S: -2.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6