3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 822570
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(Cc1n[nH]c(c1)C1CC1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccccc1F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H27FN4O2/c1-25(13-17-11-19(24-23-17)15-7-8-15)14-21(28)9-4-10-26(20(21)27)12-16-5-2-3-6-18(16)22/h2-3,5-6,11,15,28H,4,7-10,12-14H2,1H3,(H,23,24)
• InChIKey: NOCYYYOZKZLFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.4
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.12527283
• LogD (pH = 7.4): 1.6638726
• Log P: 1.9128066
• 摩尔折射率: 106.1815 cm^3
• 极化性: 40.320065 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.431021
• 质子受体: 4