N-[1-methyl-5-(2-methylpiperidine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]cyclobutanecarboxamide

• ChemBase编号: 337869
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N1C(C)CCCC1)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C25H29N5O2/c1-16-6-3-4-13-30(16)25(32)19-14-20-22(21(15-19)28-24(31)18-7-5-8-18)29(2)23(27-20)17-9-11-26-12-10-17/h9-12,14-16,18H,3-8,13H2,1-2H3,(H,28,31)
• InChIKey: XTSKPKTUFUXDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-5-(2-methylpiperidine-1-carbonyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[3-methyl-6-(2-methylpiperidine-1-carbonyl)-2-(pyridin-4-yl)-1,3-benzodiazol-4-yl]cyclobutanecarboxamide
• 别名: N-[1-methyl-5-[(2-methyl-1-piperidinyl)carbonyl]-2-(4-pyridinyl)-1H-benzimidazol-7-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.245913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.276585
• LogD (pH = 7.4): 3.3167412
• Log P: 3.3172867
• 摩尔折射率: 135.1057 cm^3
• 极化性: 48.611633 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4