3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 702108
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25FN4O2/c21-15-7-5-14(6-8-15)12-25-10-2-9-20(27,19(25)26)13-22-11-18-16-3-1-4-17(16)23-24-18/h5-8,22,27H,1-4,9-13H2,(H,23,24)
• InChIKey: VRCIASZBAFMZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31214434
• LogD (pH = 7.4): 1.3184658
• Log P: 1.6782073
• 摩尔折射率: 101.4564 cm^3
• 极化性: 38.409817 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -4.09
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6