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

• ChemBase编号: 633303
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N3OS/c1-14-3-4-18-17(11-14)12-19(25-18)20(24)22-8-5-16(6-9-22)13-23-10-7-21-15(23)2/h7,10,12,14,16H,3-6,8-9,11,13H2,1-2H3
• InChIKey: GSLNDCPVKIKTLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.541927
• LogD (pH = 7.4): 3.3102918
• Log P: 3.5545864
• 摩尔折射率: 102.4198 cm^3
• 极化性: 38.56148 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3