N-[5-(3-methylpiperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 325030
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N1CC(CCC1)C)c2)CCc1ncccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c1-16-6-5-10-27(14-16)23(30)18-12-20-22(21(13-18)26-17(2)29)28(15-25-20)11-8-19-7-3-4-9-24-19/h3-4,7,9,12-13,15-16H,5-6,8,10-11,14H2,1-2H3,(H,26,29)
• InChIKey: LGTVGXUWNHRPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7351035
• LogD (pH = 7.4): 2.0541599
• Log P: 2.0595071
• 摩尔折射率: 116.8465 cm^3
• 极化性: 44.901947 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5