ethyl 4-(oxan-2-ylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 406284
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(c1)cccn2)CC1CCCCO1
• InChI: InChI=1S/C24H32N2O3/c1-2-28-23(27)24(17-21-7-3-4-15-29-21)10-13-26(14-11-24)18-19-8-9-22-20(16-19)6-5-12-25-22/h5-6,8-9,12,16,21H,2-4,7,10-11,13-15,17-18H2,1H3
• InChIKey: IUQMHRARNPKIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(6-quinolinylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0384027
• LogD (pH = 7.4): 2.823277
• Log P: 3.765274
• 摩尔折射率: 114.0157 cm^3
• 极化性: 46.104603 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.6
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5