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

• ChemBase编号: 480770
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H33N3O5/c1-4-30-22(27)24-12-10-23(11-13-24)18-6-5-9-25(16-18)21(26)15-17-7-8-19(28-2)20(14-17)29-3/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3
• InChIKey: OLMDUFRJRIYWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21661212
• LogD (pH = 7.4): 1.3860337
• Log P: 1.4703832
• 摩尔折射率: 113.8314 cm^3
• 极化性: 44.3525 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.78
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3