3-{1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 490713
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H23N3O4/c26-10-9-25-14-23-19-12-16(6-7-20(19)25)21(27)24-8-2-5-18(13-24)15-3-1-4-17(11-15)22(28)29/h1,3-4,6-7,11-12,14,18,26H,2,5,8-10,13H2,(H,28,29)
• InChIKey: HYSOJZQEEMNULC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.966074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69132525
• LogD (pH = 7.4): -0.9549774
• Log P: 1.2859434
• 摩尔折射率: 108.9941 cm^3
• 极化性: 42.09717 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.33
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5