ethyl 1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 535344
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CC1CN(C)CCN1C
• InChI: InChI=1S/C25H39N3O3/c1-4-31-24(30)25(12-8-11-21-9-6-5-7-10-21)13-15-28(16-14-25)23(29)19-22-20-26(2)17-18-27(22)3/h5-7,9-10,22H,4,8,11-20H2,1-3H3
• InChIKey: XYEVPSAARMLIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,4-dimethyl-2-piperazinyl)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15102622
• LogD (pH = 7.4): 1.898157
• Log P: 3.0517986
• 摩尔折射率: 124.4066 cm^3
• 极化性: 48.811924 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7