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

• ChemBase编号: 527495
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O3/c1-2-27-20(26)23-12-10-22(11-13-23)17-7-5-9-24(15-17)19(25)14-16-6-3-4-8-18(16)21/h3-4,6,8,17H,2,5,7,9-15H2,1H3
• InChIKey: JKFNCVHNZWFDSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1684495
• LogD (pH = 7.4): 2.3113348
• Log P: 2.3897703
• 摩尔折射率: 105.7098 cm^3
• 极化性: 41.17933 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3