4-(1-methyl-1H-imidazol-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine

• ChemBase编号: 791492
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H23N3OS/c1-20-11-8-19-17(20)13-6-9-21(10-7-13)18(22)16-15-5-3-2-4-14(15)12-23-16/h8,11-13H,2-7,9-10H2,1H3
• InChIKey: ODLHJJNGEXFMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4384565
• LogD (pH = 7.4): 3.1017134
• Log P: 3.1343467
• 摩尔折射率: 93.3903 cm^3
• 极化性: 34.956326 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2