ethyl 4-(cyclopropylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 391569
• 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(Cc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(c1)cccn2)CC1CC1
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(15-17-5-6-17)9-12-24(13-10-22)16-18-7-8-20-19(14-18)4-3-11-23-20/h3-4,7-8,11,14,17H,2,5-6,9-10,12-13,15-16H2,1H3
• InChIKey: DZKAZZCDWQHFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-(6-quinolinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1101162
• LogD (pH = 7.4): 2.8876393
• Log P: 3.9165547
• 摩尔折射率: 102.871 cm^3
• 极化性: 41.747276 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: -3.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5