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

• ChemBase编号: 739827
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N3OS/c26-22(20-19-7-2-1-6-18(19)15-27-20)24-11-8-17(9-12-24)21-23-10-13-25(21)14-16-4-3-5-16/h10,13,15-17H,1-9,11-12,14H2
• InChIKey: DLWFLTDEPOWTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-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): 3.6791406
• LogD (pH = 7.4): 4.328975
• Log P: 4.359493
• 摩尔折射率: 109.9333 cm^3
• 极化性: 41.585854 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: 4.04
• LOG S: -5.45
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4