1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 779186
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H31N5O2/c1-30-21-10-3-2-9-20(21)27-14-12-26(13-15-27)17-6-5-11-28(16-17)23(29)22-18-7-4-8-19(18)24-25-22/h2-3,9-10,17H,4-8,11-16H2,1H3,(H,24,25)
• InChIKey: WSRHDCHGGZWGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-(2-methoxyphenyl)piperazine
• 别名: 3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.941134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1356949
• LogD (pH = 7.4): 2.6009047
• Log P: 2.7978294
• 摩尔折射率: 119.4 cm^3
• 极化性: 44.518734 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.29
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3