N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 851939
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: N1(Cc2cc(SC)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C25H34N2O3S/c1-29-22-11-10-21(24(15-22)30-2)16-26-25(28)12-9-19-7-5-13-27(17-19)18-20-6-4-8-23(14-20)31-3/h4,6,8,10-11,14-15,19H,5,7,9,12-13,16-18H2,1-3H3,(H,26,28)
• InChIKey: HGLSOFARWCVSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[3-(methylthio)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.423554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1650109
• LogD (pH = 7.4): 2.884911
• Log P: 4.1529584
• 摩尔折射率: 129.0985 cm^3
• 极化性: 50.262245 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7