2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 743234
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CN1CC(O)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CN1CCCC(C1)O)C
• InChI: InChI=1S/C18H26N4O3/c1-21(18(24)12-22-8-3-4-13(23)11-22)9-7-17-19-15-6-5-14(25-2)10-16(15)20-17/h5-6,10,13,23H,3-4,7-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: YWYNCNYOLHBCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.137982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2337909
• LogD (pH = 7.4): -0.13704832
• Log P: 0.24726404
• 摩尔折射率: 95.2045 cm^3
• 极化性: 38.198063 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6