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

• ChemBase编号: 551104
• 分子式: C30H36FN5O2
• 平均质量: 517.6375432
• 单一同位素质量: 517.28530364
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C30H36FN5O2/c31-26-10-1-2-12-28(26)35-16-14-34(15-17-35)19-22-6-3-8-24(18-22)38-21-23-7-5-13-36(20-23)30(37)29-25-9-4-11-27(25)32-33-29/h1-3,6,8,10,12,18,23H,4-5,7,9,11,13-17,19-21H2,(H,32,33)
• InChIKey: OFBBDFNCCWFHBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0213523
• LogD (pH = 7.4): 4.5027084
• Log P: 4.7097588
• 摩尔折射率: 149.169 cm^3
• 极化性: 55.60612 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.54
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 7