ethyl 4-[3-(phenylamino)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 531870
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)OCC)CCC(N2CC(Nc3ccccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-2-24-19(23)21-13-10-18(11-14-21)22-12-6-9-17(15-22)20-16-7-4-3-5-8-16/h3-5,7-8,17-18,20H,2,6,9-15H2,1H3
• InChIKey: SCBCZBMKUNASDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(phenylamino)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(phenylamino)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-anilino-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): -1.085384
• LogD (pH = 7.4): 0.461798
• Log P: 2.1600325
• 摩尔折射率: 97.5766 cm^3
• 极化性: 37.378902 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: 3.19
• LOG S: -4.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3