ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 622233
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)CCc2cnccc2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1cccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H30N2O4/c1-3-30-23(28)24(17-19-6-9-21(29-2)10-7-19)12-15-26(16-13-24)22(27)11-8-20-5-4-14-25-18-20/h4-7,9-10,14,18H,3,8,11-13,15-17H2,1-2H3
• InChIKey: BUJDYGKEJXIJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[3-(3-pyridinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9389164
• LogD (pH = 7.4): 3.029506
• Log P: 3.0308282
• 摩尔折射率: 114.9851 cm^3
• 极化性: 44.883186 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.05
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6