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

• ChemBase编号: 641768
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: N1(Cc2ccc(SC)cc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H34N2O3S/c1-29-22-10-9-21(24(15-22)30-2)16-26-25(28)13-8-19-5-4-14-27(17-19)18-20-6-11-23(31-3)12-7-20/h6-7,9-12,15,19H,4-5,8,13-14,16-18H2,1-3H3,(H,26,28)
• InChIKey: CDZYXALUPXBIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4330225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.223422
• LogD (pH = 7.4): 2.961675
• Log P: 4.1529584
• 摩尔折射率: 129.0985 cm^3
• 极化性: 50.26208 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: -4.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7