ethyl 4-(cyclopropylmethyl)-1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 469682
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC3CC3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(C)nc2c1cc(CC)cc2)CC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-4-18-8-9-22-20(15-18)21(14-17(3)26-22)23(28)27-12-10-25(11-13-27,16-19-6-7-19)24(29)30-5-2/h8-9,14-15,19H,4-7,10-13,16H2,1-3H3
• InChIKey: FQILFKXZTOIJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(6-ethyl-2-methylquinoline-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3575144
• LogD (pH = 7.4): 4.3624473
• Log P: 4.3625107
• 摩尔折射率: 117.4338 cm^3
• 极化性: 46.55665 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: 4.49
• LOG S: -6.5
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4