1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 527794
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C(=O)CCSC)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H28N2OS/c1-19(13-10-16-7-4-3-5-8-16)17-9-6-12-20(15-17)18(21)11-14-22-2/h3-5,7-8,17H,6,9-15H2,1-2H3
• InChIKey: GDNIOFUCYNICDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: N-methyl-1-[3-(methylthio)propanoyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.21618664
• LogD (pH = 7.4): 1.3882172
• Log P: 2.9725504
• 摩尔折射率: 95.9384 cm^3
• 极化性: 37.429947 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6