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

• ChemBase编号: 739851
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c2c1CCC2)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c21-16-7-2-1-5-14(16)12-25-10-4-9-20(27,19(25)26)13-22-11-18-15-6-3-8-17(15)23-24-18/h1-2,5,7,22,27H,3-4,6,8-13H2,(H,23,24)
• InChIKey: VVEGXTRQFVWRBW-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-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(2-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: 12.449021
• 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: 38.40967 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: -4.0
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6