ethyl 4-(2-phenylethyl)-1-(pyridine-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 578824
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)c1ccncc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H26N2O3/c1-2-27-21(26)22(11-8-18-6-4-3-5-7-18)12-16-24(17-13-22)20(25)19-9-14-23-15-10-19/h3-7,9-10,14-15H,2,8,11-13,16-17H2,1H3
• InChIKey: ANMRWBDQGCWTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-(pyridine-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-(pyridine-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 1-isonicotinoyl-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2054625
• LogD (pH = 7.4): 3.2082977
• Log P: 3.208334
• 摩尔折射率: 104.4705 cm^3
• 极化性: 40.307365 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.47
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5