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

• ChemBase编号: 326998
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N1C(CCO)CCCC1)c2)c1ccncc1)C
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1
• InChI: InChI=1S/C26H31N5O3/c1-30-23-21(28-24(30)17-8-11-27-12-9-17)15-19(16-22(23)29-25(33)18-5-4-6-18)26(34)31-13-3-2-7-20(31)10-14-32/h8-9,11-12,15-16,18,20,32H,2-7,10,13-14H2,1H3,(H,29,33)
• InChIKey: KBKRPHYUCLSBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2896457
• LogD (pH = 7.4): 2.329791
• Log P: 2.3303366
• 摩尔折射率: 141.5148 cm^3
• 极化性: 51.06721 Å^3
• 极化表面积: 100.35 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: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.64
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6