1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 710312
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)CCSC)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H26N2O3S/c1-21-15-7-6-13(11-16(15)22-2)18-14-5-4-9-19(12-14)17(20)8-10-23-3/h6-7,11,14,18H,4-5,8-10,12H2,1-3H3
• InChIKey: CCPYJPIAAMWFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: N-(3,4-dimethoxyphenyl)-1-[3-(methylthio)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7621628
• LogD (pH = 7.4): 1.8978899
• Log P: 1.8999281
• 摩尔折射率: 95.7609 cm^3
• 极化性: 36.62392 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.53
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4