4-(1H-1,3-benzodiazol-1-yl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 657210
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(C2(C(=O)O)CCN(CC2)Cc2cc(ccc2)C)cnc2c1cccc2
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-16-5-4-6-17(13-16)14-23-11-9-21(10-12-23,20(25)26)24-15-22-18-7-2-3-8-19(18)24/h2-8,13,15H,9-12,14H2,1H3,(H,25,26)
• InChIKey: PUOQYHNDZQHXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(3-methylbenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.4782207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51508564
• LogD (pH = 7.4): 0.7187011
• Log P: 0.7155312
• 摩尔折射率: 101.0945 cm^3
• 极化性: 40.215546 Å^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.93