4-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 673719
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CCC(CC1)(c1ccc(cc1)F)O)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O3/c22-17-4-2-16(3-5-17)21(28)7-9-24(10-8-21)20(27)15-1-6-19-18(13-15)23-14-25(19)11-12-26/h1-6,13-14,26,28H,7-12H2
• InChIKey: VJFKXWAKFWEAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.952787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1354213
• LogD (pH = 7.4): 1.1991789
• Log P: 1.2000738
• 摩尔折射率: 103.4722 cm^3
• 极化性: 40.052532 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.53
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4