3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 667711
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C25H33N5O2/c31-23(29-17-15-28(16-18-29)20-5-2-1-3-6-20)10-9-19-11-13-30(14-12-19)25(32)24-21-7-4-8-22(21)26-27-24/h1-3,5-6,19H,4,7-18H2,(H,26,27)
• InChIKey: ZXSDFJDELMLQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 3-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.948044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.814331
• LogD (pH = 7.4): 2.8179357
• Log P: 2.817982
• 摩尔折射率: 126.8801 cm^3
• 极化性: 47.209267 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.91
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5