4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine

• ChemBase编号: 666407
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3OS/c25-21(18-14-26-19-4-2-1-3-17(18)19)23-10-7-16(8-11-23)20-22-9-12-24(20)13-15-5-6-15/h9,12,14-16H,1-8,10-11,13H2
• InChIKey: DBEPWLVNRCSUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.234572
• LogD (pH = 7.4): 3.8844066
• Log P: 3.9149241
• 摩尔折射率: 105.4863 cm^3
• 极化性: 39.74504 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.7
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4