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

• ChemBase编号: 834200
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)OCC)CCC(N2CC(Nc3cc(c(cc3)C)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-26-21(25)23-12-9-20(10-13-23)24-11-5-6-19(15-24)22-18-8-7-16(2)17(3)14-18/h7-8,14,19-20,22H,4-6,9-13,15H2,1-3H3
• InChIKey: XQNDPEQECZGNPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07713995
• LogD (pH = 7.4): 1.4475893
• Log P: 3.1868753
• 摩尔折射率: 107.659 cm^3
• 极化性: 40.907375 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3