N-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

• ChemBase编号: 5371
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: COc1c(c(ccc1)OC)CN1CCC(CC1)NC(=O)CCCS
• Canonical SMILES: SCCCC(=O)NC1CCN(CC1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)
• InChIKey: MUDVORCZGBAHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide
• IUPAC传统名: N-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide
• 别名: N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

登记号

• PubChem SID: 160968800; 99444206
• PubChem CID: 25134250

理论计算性质

JChem

• Acid pKa: 10.197456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45242026
• LogD (pH = 7.4): 1.2046434
• Log P: 1.5891198
• 摩尔折射率: 99.5379 cm^3
• 极化性: 38.837875 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: 2.27
• LOG S: -4.41
• 溶解度: 1.37e-02 g/l

详细说明

DrugBank - DB07735

Drug information: experimental