N-[2-(methoxymethyl)-1-methyl-7-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]-2-phenylacetamide

• ChemBase编号: 589698
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C29H31N5O3/c1-33-26(19-37-2)32-24-18-21(31-27(35)16-20-10-4-3-5-11-20)17-22(28(24)33)29(36)34-15-9-7-13-25(34)23-12-6-8-14-30-23/h3-6,8,10-12,14,17-18,25H,7,9,13,15-16,19H2,1-2H3,(H,31,35)
• InChIKey: FRHLRPPQIRMJQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.242086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4300234
• LogD (pH = 7.4): 3.4524698
• Log P: 3.452761
• 摩尔折射率: 143.0368 cm^3
• 极化性: 55.261246 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6