2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 584550
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CSCc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CSCc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3OS/c1-21-11-8-20-18(21)14-6-9-22(10-7-14)17(23)13-24-12-15-4-2-3-5-16(15)19/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
• InChIKey: KLFVSTPGZCDJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(2-chlorobenzyl)thio]acetyl}-4-(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): 2.057461
• LogD (pH = 7.4): 2.7207177
• Log P: 2.7533512
• 摩尔折射率: 100.2945 cm^3
• 极化性: 38.64264 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: 2.95
• LOG S: -4.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5