2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 427405
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: c1(C2CN(C(=O)CSCc3c(Cl)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CSCc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3OS/c1-21-10-8-20-18(21)14-6-4-9-22(11-14)17(23)13-24-12-15-5-2-3-7-16(15)19/h2-3,5,7-8,10,14H,4,6,9,11-13H2,1H3
• InChIKey: RKVMDUMCRNWBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(2-chlorobenzyl)thio]acetyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2268746
• LogD (pH = 7.4): 2.878474
• Log P: 2.9092586
• 摩尔折射率: 100.1405 cm^3
• 极化性: 38.64255 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5