N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

• ChemBase编号: 5374
• 分子式: C18H27BrN2O3S
• 平均质量: 431.38758
• 单一同位素质量: 430.09257573
• SMILES: COc1c(OC)c(cc(c1)Br)CN1CCC(CC1)NC(=O)CCCS
• Canonical SMILES: SCCCC(=O)NC1CCN(CC1)Cc1cc(Br)cc(c1OC)OC
• InChI: InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)
• InChIKey: HESMISSJMKCCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide
• IUPAC传统名: N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide
• 别名: N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

登记号

• PubChem SID: 99444209; 160968803
• PubChem CID: 25134253

理论计算性质

JChem

• Acid pKa: 10.196604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1120567
• LogD (pH = 7.4): 2.2744079
• Log P: 2.3578725
• 摩尔折射率: 107.1607 cm^3
• 极化性: 41.608402 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -4.87
• 溶解度: 5.78e-03 g/l

详细说明

DrugBank - DB07738

Drug information: experimental