ethyl 1-(6-methylquinoline-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 779973
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C(=O)(c1c2c(ncc1)ccc(c2)C)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C28H32N2O3/c1-3-33-27(32)28(14-7-10-22-8-5-4-6-9-22)15-18-30(19-16-28)26(31)23-13-17-29-25-12-11-21(2)20-24(23)25/h4-6,8-9,11-13,17,20H,3,7,10,14-16,18-19H2,1-2H3
• InChIKey: PICLGZXIKUUXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(6-methylquinoline-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(6-methylquinoline-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methyl-4-quinolinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5404916
• LogD (pH = 7.4): 5.5416365
• Log P: 5.5416512
• 摩尔折射率: 130.1909 cm^3
• 极化性: 51.375935 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -7.18
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6