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

• ChemBase编号: 491965
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c2c1CCC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N4O2/c21-15-6-5-13(9-16(15)22)11-26-8-2-7-20(28,19(26)27)12-23-10-18-14-3-1-4-17(14)24-25-18/h5-6,9,23,28H,1-4,7-8,10-12H2,(H,24,25)
• InChIKey: CKOUHVBKMZGBSK-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-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-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: 12.44905
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1694424
• LogD (pH = 7.4): 1.4611677
• Log P: 1.8209093
• 摩尔折射率: 101.6728 cm^3
• 极化性: 38.138515 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: 1.87
• LOG S: -4.43
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6