ethyl 3-benzyl-1-(1-propylpiperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 378619
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)CCC)CCC1)Cc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H36N2O2/c1-3-14-24-16-11-21(12-17-24)25-15-8-13-23(19-25,22(26)27-4-2)18-20-9-6-5-7-10-20/h5-7,9-10,21H,3-4,8,11-19H2,1-2H3
• InChIKey: BMDGAEKUZCTZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-(1-propylpiperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(1-propylpiperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1'-propyl-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.629381
• LogD (pH = 7.4): 0.8615394
• Log P: 3.962413
• 摩尔折射率: 111.6544 cm^3
• 极化性: 44.013977 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -2.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4