1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 723632
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: N1(C(=O)CCSC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H32N2O3S/c1-21(12-9-16-7-8-18(24-2)19(14-16)25-3)17-6-5-11-22(15-17)20(23)10-13-26-4/h7-8,14,17H,5-6,9-13,15H2,1-4H3
• InChIKey: UKOYDAVGKJIOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(methylthio)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49090648
• LogD (pH = 7.4): 1.1458809
• Log P: 2.657208
• 摩尔折射率: 108.8648 cm^3
• 极化性: 42.45123 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.39
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6