ethyl 4-(2-phenylethyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 435943
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CCc2ccncc2)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C24H30N2O3/c1-2-29-23(28)24(13-10-20-6-4-3-5-7-20)14-18-26(19-15-24)22(27)9-8-21-11-16-25-17-12-21/h3-7,11-12,16-17H,2,8-10,13-15,18-19H2,1H3
• InChIKey: ZEWVYFAVELNQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-[3-(4-pyridinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5165024
• LogD (pH = 7.4): 3.6313272
• Log P: 3.633068
• 摩尔折射率: 113.1229 cm^3
• 极化性: 44.20678 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.66
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7