ethyl 1-(5-methylpyrazine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 475409
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C23H29N3O3/c1-3-29-22(28)23(11-7-10-19-8-5-4-6-9-19)12-14-26(15-13-23)21(27)20-17-24-18(2)16-25-20/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3
• InChIKey: KJNSFCLGAQVABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methylpyrazine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methylpyrazine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-2-pyrazinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9524493
• LogD (pH = 7.4): 2.9524508
• Log P: 2.9524508
• 摩尔折射率: 111.1341 cm^3
• 极化性: 42.956394 Å^3
• 极化表面积: 72.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.68
• 极化表面积: 72.39 Å^2