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

• ChemBase编号: 710984
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: n1(c(ncc1)C)CC1CN(C(=O)CSCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)CSCc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3OS/c1-15-21-8-10-22(15)11-16-5-4-9-23(12-16)19(24)14-25-13-17-6-2-3-7-18(17)20/h2-3,6-8,10,16H,4-5,9,11-14H2,1H3
• InChIKey: QPYVYIFHVKUZRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7830715
• LogD (pH = 7.4): 2.5515223
• Log P: 2.795689
• 摩尔折射率: 104.7385 cm^3
• 极化性: 40.48568 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.63
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6