ethyl 4-(cyclopropylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 524980
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(n1)cccc2)CC1CC1
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(15-17-7-8-17)11-13-24(14-12-22)16-19-10-9-18-5-3-4-6-20(18)23-19/h3-6,9-10,17H,2,7-8,11-16H2,1H3
• InChIKey: VMAAVKCOILVRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-(2-quinolinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.117823
• LogD (pH = 7.4): 3.704573
• Log P: 3.9980266
• 摩尔折射率: 102.3488 cm^3
• 极化性: 41.748455 Å^3
• 极化表面积: 42.43 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: 3.94
• LOG S: -3.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5