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

• ChemBase编号: 677401
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2nc3c(s2)CCCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nc2c(s1)CCCC2)n1cccn1
• InChI: InChI=1S/C17H22N4O2S/c22-16(23)17(21-9-3-8-18-21)6-10-20(11-7-17)12-15-19-13-4-1-2-5-14(13)24-15/h3,8-9H,1-2,4-7,10-12H2,(H,22,23)
• InChIKey: SBMQBSDKBSRFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-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: 3.3762608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6738704
• LogD (pH = 7.4): -0.78472716
• Log P: -0.6757667
• 摩尔折射率: 102.6814 cm^3
• 极化性: 35.22736 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: 3.18
• LOG S: -6.51
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4