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

• ChemBase编号: 425020
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(Cc2cc(SC)ccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H30N2O2S/c1-23-13-10-20-19(22)7-6-16-8-11-21(12-9-16)15-17-4-3-5-18(14-17)24-2/h3-5,14,16H,6-13,15H2,1-2H3,(H,20,22)
• InChIKey: ZACCTISANXDKQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.839341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49132314
• LogD (pH = 7.4): 1.1706976
• Log P: 2.6188984
• 摩尔折射率: 102.68 cm^3
• 极化性: 40.008297 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7