3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 584052
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C1=CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C24H33N3O2/c28-23(26-18-16-25(17-19-26)22-8-2-1-3-9-22)11-10-20-12-14-27(15-13-20)24(29)21-6-4-5-7-21/h1-3,6,8-9,20H,4-5,7,10-19H2
• InChIKey: IBKPSKBBIOYKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0176666
• LogD (pH = 7.4): 3.021269
• Log P: 3.021315
• 摩尔折射率: 117.4586 cm^3
• 极化性: 44.606667 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5