N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 637565
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(ncc(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H32N4O2S/c1-25(11-9-17-7-8-20(27-2)21(12-17)28-3)19-6-5-10-26(16-19)15-18-13-23-22(29-4)24-14-18/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3
• InChIKey: GMOFKHYKGKAIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.061734922
• LogD (pH = 7.4): 1.3350189
• Log P: 3.4801362
• 摩尔折射率: 121.4942 cm^3
• 极化性: 46.906048 Å^3
• 极化表面积: 50.72 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.45
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6