4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 726846
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)c2c(sc1)CCCC2
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1csc2c1CCCC2)n1cncc1
• InChI: InChI=1S/C18H21N3O3S/c22-16(14-11-25-15-4-2-1-3-13(14)15)20-8-5-18(6-9-20,17(23)24)21-10-7-19-12-21/h7,10-12H,1-6,8-9H2,(H,23,24)
• InChIKey: DOLSUJCBTDJHNS-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-benzothiophene-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9089198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4262704
• LogD (pH = 7.4): 0.70639664
• Log P: 1.4566896
• 摩尔折射率: 94.9528 cm^3
• 极化性: 35.620186 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3