methyl 2-[4-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetamido)piperidin-1-yl]acetate

• ChemBase编号: 821200
• 分子式: C17H23ClN2O3S
• 平均质量: 370.89412
• 单一同位素质量: 370.11179129
• SMILES: N1(CC(=O)OC)CCC(NC(=O)CSCc2c(Cl)cccc2)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O3S/c1-23-17(22)10-20-8-6-14(7-9-20)19-16(21)12-24-11-13-4-2-3-5-15(13)18/h2-5,14H,6-12H2,1H3,(H,19,21)
• InChIKey: UJSUGRRNRWCOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetamido)piperidin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetamido)piperidin-1-yl]acetate
• 别名: methyl [4-({[(2-chlorobenzyl)thio]acetyl}amino)piperidin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 14.747934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82025594
• LogD (pH = 7.4): 1.6492777
• Log P: 1.6823857
• 摩尔折射率: 97.6142 cm^3
• 极化性: 38.314327 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8