N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 549270
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3c(ncc3)C)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H25N5O2/c1-17-24-12-13-28(17)21-8-5-18(6-9-21)14-26-23(30)19-7-10-22(29)27(15-19)16-20-4-2-3-11-25-20/h2-6,8-9,11-13,19H,7,10,14-16H2,1H3,(H,26,30)
• InChIKey: GWVCRVBPQDLBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.289661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1131223
• LogD (pH = 7.4): 0.9485505
• Log P: 1.0829958
• 摩尔折射率: 123.4956 cm^3
• 极化性: 44.28659 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.16
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6