4-(1H-1,3-benzodiazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 473802
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1(C2(C(=O)O)CCN(Cc3cscc3)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cscc1)n1cnc2c1cccc2
• InChI: InChI=1S/C18H19N3O2S/c22-17(23)18(21-13-19-15-3-1-2-4-16(15)21)6-8-20(9-7-18)11-14-5-10-24-12-14/h1-5,10,12-13H,6-9,11H2,(H,22,23)
• InChIKey: RPWWAQXLNHEMKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.945762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21981418
• LogD (pH = 7.4): -0.012704447
• Log P: -0.012638799
• 摩尔折射率: 93.1591 cm^3
• 极化性: 37.07977 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.2
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4