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

• ChemBase编号: 383296
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)OCC)CCC(N2CC(Nc3cc(c(cc3)OC)OC)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H33N3O4/c1-4-28-21(25)23-12-9-18(10-13-23)24-11-5-6-17(15-24)22-16-7-8-19(26-2)20(14-16)27-3/h7-8,14,17-18,22H,4-6,9-13,15H2,1-3H3
• InChIKey: BGILSNHYTMGTEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3157818
• LogD (pH = 7.4): 0.31225684
• Log P: 1.8446901
• 摩尔折射率: 110.503 cm^3
• 极化性: 42.425377 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.47
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3