4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 699339
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(sc2c1CCCC2)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nc2c(s1)CCCC2)n1cncc1
• InChI: InChI=1S/C17H22N4O2S/c22-16(23)17(21-10-7-18-12-21)5-8-20(9-6-17)11-15-19-13-3-1-2-4-14(13)24-15/h7,10,12H,1-6,8-9,11H2,(H,22,23)
• InChIKey: NDVWNCZANMMHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3363087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9995975
• LogD (pH = 7.4): -0.33265978
• Log P: -0.31808022
• 摩尔折射率: 91.6295 cm^3
• 极化性: 35.232704 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4