N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)propanamide

• ChemBase编号: 606170
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CCSC
• Canonical SMILES: COCCN(C(=O)CCSC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H34N2O3S/c1-25-14-13-23(21(24)10-15-27-3)16-18-8-11-22(12-9-18)17-19-6-4-5-7-20(19)26-2/h4-7,18H,8-17H2,1-3H3
• InChIKey: DEKRSSJCVLKGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)propanamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3112642
• LogD (pH = 7.4): 1.4534869
• Log P: 2.4824402
• 摩尔折射率: 113.7289 cm^3
• 极化性: 44.382828 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8