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

• ChemBase编号: 577605
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)c1cc2nc[nH]c2cc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C23H27N3O2/c27-16-23(10-4-7-18-5-2-1-3-6-18)11-13-26(14-12-23)22(28)19-8-9-20-21(15-19)25-17-24-20/h1-3,5-6,8-9,15,17,27H,4,7,10-14,16H2,(H,24,25)
• InChIKey: BXRILEUATVHIEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0866606
• LogD (pH = 7.4): 3.1802728
• Log P: 3.1816676
• 摩尔折射率: 110.6787 cm^3
• 极化性: 43.477295 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: 2.43
• LOG S: -4.03
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6