N-methyl-3-(3-methylpiperidin-1-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 375066
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: C(=O)(CCN1CC(CCC1)C)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CCN1CCCC(C1)C)C
• InChI: InChI=1S/C18H28N2OS/c1-15-6-5-10-20(13-15)11-9-18(21)19(2)14-16-7-4-8-17(12-16)22-3/h4,7-8,12,15H,5-6,9-11,13-14H2,1-3H3
• InChIKey: SUKCPMUSQKFDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.31590214
• LogD (pH = 7.4): 0.7950709
• Log P: 3.1136043
• 摩尔折射率: 96.3728 cm^3
• 极化性: 37.48652 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.99
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5