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

• ChemBase编号: 561334
• 分子式: C22H36N2O2S
• 平均质量: 392.59844
• 单一同位素质量: 392.2497494
• SMILES: N(C(=O)CCSC)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: CSCCC(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C22H36N2O2S/c1-18(2)15-24(22(25)11-14-27-4)16-19-9-12-23(13-10-19)17-20-7-5-6-8-21(20)26-3/h5-8,18-19H,9-17H2,1-4H3
• InChIKey: BMMJPDXLKMORHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.980014
• LogD (pH = 7.4): 2.7447658
• Log P: 3.773719
• 摩尔折射率: 116.4296 cm^3
• 极化性: 45.541565 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7