[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 439242
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(CC1)(CO)CCCc1ccccc1)cc2)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C24H29N3O2/c1-18-25-21-10-9-20(16-22(21)26-18)23(29)27-14-12-24(17-28,13-15-27)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,28H,5,8,11-15,17H2,1H3,(H,25,26)
• InChIKey: CQPDHVUDGFWHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.2035885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0224967
• LogD (pH = 7.4): 3.2995722
• Log P: 3.3047323
• 摩尔折射率: 115.1194 cm^3
• 极化性: 45.240852 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.29
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6