2-methoxy-N-[1-(2-phenylethyl)-7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 415606
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCCC1c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-37-19-27(35)32-23-16-24(29(36)34-14-6-5-11-26(34)22-10-7-13-30-18-22)28-25(17-23)31-20-33(28)15-12-21-8-3-2-4-9-21/h2-4,7-10,13,16-18,20,26H,5-6,11-12,14-15,19H2,1H3,(H,32,35)
• InChIKey: WLIZHQZVTPAIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3741045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1397045
• LogD (pH = 7.4): 3.2729487
• Log P: 3.2748296
• 摩尔折射率: 143.6889 cm^3
• 极化性: 55.186817 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 3.64
• LOG S: -5.58
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7