N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 498742
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(Cc3nc(ccc3)C)CCC2)cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O/c1-18-6-4-8-22(27-18)17-31-15-5-7-20(16-31)26(32)28-21-13-11-19(12-14-21)25-29-23-9-2-3-10-24(23)30-25/h2-4,6,8-14,20H,5,7,15-17H2,1H3,(H,28,32)(H,29,30)
• InChIKey: XLSSTYOVTRVCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.519676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4849837
• LogD (pH = 7.4): 3.3571217
• Log P: 3.8841608
• 摩尔折射率: 137.0304 cm^3
• 极化性: 50.31499 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 4.5
• LOG S: -5.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5