N-{7-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 332236
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(C(=O)N2C(CO)CCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCCC1CO)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-33-16-23(31)27-19-13-21(25(32)29-11-6-5-9-20(29)15-30)24-22(14-19)26-17-28(24)12-10-18-7-3-2-4-8-18/h2-4,7-8,13-14,17,20,30H,5-6,9-12,15-16H2,1H3,(H,27,31)
• InChIKey: BGTACBVQCXYVBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.011062
• LogD (pH = 7.4): 2.076994
• Log P: 2.0779269
• 摩尔折射率: 127.5255 cm^3
• 极化性: 48.95591 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8
• 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: -4.87
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7