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

• ChemBase编号: 849633
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3ccncc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccncc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H25N5O/c1-17-24-12-14-27(17)21-6-4-20(5-7-21)25-22(28)19-3-2-13-26(16-19)15-18-8-10-23-11-9-18/h4-12,14,19H,2-3,13,15-16H2,1H3,(H,25,28)
• InChIKey: RSMCHOBBAXBHDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6565663
• LogD (pH = 7.4): 0.8912581
• Log P: 2.2465193
• 摩尔折射率: 121.3381 cm^3
• 极化性: 42.76457 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5