ethyl 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 462111
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: N1(C(=O)OCC)CCC(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H39N3O4/c1-5-31-24(28)26-15-11-20(12-16-26)27-13-6-7-21(18-27)25(2)14-10-19-8-9-22(29-3)23(17-19)30-4/h8-9,17,20-21H,5-7,10-16,18H2,1-4H3
• InChIKey: FPDDEYIWFVGLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3215351
• LogD (pH = 7.4): 0.21305779
• Log P: 2.60197
• 摩尔折射率: 123.6069 cm^3
• 极化性: 48.249435 Å^3
• 极化表面积: 54.48 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: 3.63
• LOG S: -3.27
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5