1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 753152
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C21H23N3O4/c1-27-17-8-4-5-9-18(17)28-21(20(25)26)10-12-24(13-11-21)14-19-22-15-6-2-3-7-16(15)23-19/h2-9H,10-14H2,1H3,(H,22,23)(H,25,26)
• InChIKey: ZXWOVXJDYFANHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(1H-benzimidazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8043814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19115065
• LogD (pH = 7.4): -0.5702674
• Log P: -0.19010973
• 摩尔折射率: 103.41 cm^3
• 极化性: 41.629112 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.19
• LOG S: -6.78
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6