3-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 759001
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(c3cc(O)ccc3)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H21N3O3/c24-12-19-21-17-5-4-15(11-18(17)22-19)20(26)23-8-6-13(7-9-23)14-2-1-3-16(25)10-14/h1-5,10-11,13,24-25H,6-9,12H2,(H,21,22)
• InChIKey: XLOSYQZHINPYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-yl}phenol
• 别名: 3-(1-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}piperidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.430322
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8193669
• LogD (pH = 7.4): 1.8268061
• Log P: 1.830937
• 摩尔折射率: 98.7497 cm^3
• 极化性: 38.610897 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -1.77
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3