4-(1H-imidazol-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 552554
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(c(sc2c1cccc2)C)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c(C)sc2c1cccc2)n1cncc1
• InChI: InChI=1S/C19H21N3O2S/c1-14-16(15-4-2-3-5-17(15)25-14)12-21-9-6-19(7-10-21,18(23)24)22-11-8-20-13-22/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,23,24)
• InChIKey: IQEAMXHLKGLDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(2-methyl-1-benzothien-3-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9736857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13369179
• LogD (pH = 7.4): 0.32932007
• Log P: 0.3463284
• 摩尔折射率: 98.494 cm^3
• 极化性: 38.85165 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: 4.15
• LOG S: -7.41
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4