1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 462905
• 分子式: C18H27NO2S
• 平均质量: 321.47748
• 单一同位素质量: 321.17625011
• SMILES: N1(C(=O)CCSC)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO2S/c1-21-17-7-3-5-15(13-17)8-9-16-6-4-11-19(14-16)18(20)10-12-22-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: JNRQOPRAOCPADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.555816
• LogD (pH = 7.4): 3.5558162
• Log P: 3.5558162
• 摩尔折射率: 93.7143 cm^3
• 极化性: 36.567127 Å^3
• 极化表面积: 29.54 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: 3.65
• LOG S: -4.17
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5