2-(1-cyclopentyl-4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 495370
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(N(CC2)C2CCCC2)CCO)cc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C23H33FN4O/c1-17-13-18(2)28(25-17)23-8-7-20(24)14-19(23)15-26-10-11-27(21-5-3-4-6-21)22(16-26)9-12-29/h7-8,13-14,21-22,29H,3-6,9-12,15-16H2,1-2H3
• InChIKey: BRTTXYSXBFTPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclopentyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20667298
• LogD (pH = 7.4): 1.2503045
• Log P: 3.1055408
• 摩尔折射率: 116.2112 cm^3
• 极化性: 44.888733 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -3.08
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6