ethyl 4-[1-(5-phenylpentanoyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 316921
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-2-29-23(28)25-17-15-24(16-18-25)21-12-8-14-26(19-21)22(27)13-7-6-11-20-9-4-3-5-10-20/h3-5,9-10,21H,2,6-8,11-19H2,1H3
• InChIKey: RYBLRQMWNVUTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(5-phenylpentanoyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(5-phenylpentanoyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(5-phenylpentanoyl)-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): 1.8858851
• LogD (pH = 7.4): 3.038811
• Log P: 3.1194317
• 摩尔折射率: 114.708 cm^3
• 极化性: 44.737114 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6