4-(1H-1,3-benzodiazol-1-yl)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 787419
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1(C2(C(=O)O)CCN(Cc3oc(cc3)CO)CC2)cnc2c1cccc2
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H21N3O4/c23-12-15-6-5-14(26-15)11-21-9-7-19(8-10-21,18(24)25)22-13-20-16-3-1-2-4-17(16)22/h1-6,13,23H,7-12H2,(H,24,25)
• InChIKey: NYNSTBRNOHZUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.630448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7781936
• LogD (pH = 7.4): -1.5845019
• Log P: -1.5768332
• 摩尔折射率: 95.1376 cm^3
• 极化性: 37.75896 Å^3
• 极化表面积: 91.73 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: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -4.85
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5