ethyl 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 494484
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(Cl)cccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-2-25-19(24)23-12-10-22(11-13-23)17-7-5-9-21(15-17)14-16-6-3-4-8-18(16)20/h3-4,6,8,17H,2,5,7,9-15H2,1H3
• InChIKey: SWGYNVJSQGFQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-chlorobenzyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.2718793
• LogD (pH = 7.4): 2.0561595
• Log P: 3.0530093
• 摩尔折射率: 101.3293 cm^3
• 极化性: 39.63128 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 4.43
• LOG S: -2.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4