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

• ChemBase编号: 433089
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(CC1)c1ccncc1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc(C(=O)N2CCC(CC2)c2ccncc2)c2c(c1)nc(n2C)C1CCC1
• InChI: InChI=1S/C26H31N5O3/c1-30-24-21(26(33)31-12-8-18(9-13-31)17-6-10-27-11-7-17)14-20(28-23(32)16-34-2)15-22(24)29-25(30)19-4-3-5-19/h6-7,10-11,14-15,18-19H,3-5,8-9,12-13,16H2,1-2H3,(H,28,32)
• InChIKey: LSQWPAZYVCGAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.995228
• LogD (pH = 7.4): 2.2419648
• Log P: 2.2457078
• 摩尔折射率: 131.123 cm^3
• 极化性: 50.38639 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.05
• LOG S: -6.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5