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

• ChemBase编号: 528434
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-11-22(12-14-23)18-8-6-10-24(16-18)20(25)15-17-7-4-5-9-19(17)27-2/h4-5,7,9,18H,3,6,8,10-16H2,1-2H3
• InChIKey: LNFCTOALVFPIKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.403142
• LogD (pH = 7.4): 1.5489824
• Log P: 1.6280544
• 摩尔折射率: 107.3682 cm^3
• 极化性: 41.81791 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3