1-[(3,4-difluorophenyl)methyl]-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 645591
• 分子式: C20H26F2N4O2
• 平均质量: 392.4428464
• 单一同位素质量: 392.20238253
• SMILES: c1(c(nn(c1)C)C)CN(CC1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H26F2N4O2/c1-14-16(12-25(3)23-14)11-24(2)13-20(28)7-4-8-26(19(20)27)10-15-5-6-17(21)18(22)9-15/h5-6,9,12,28H,4,7-8,10-11,13H2,1-3H3
• InChIKey: NFMKNQJJLVPMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99608165
• LogD (pH = 7.4): 0.7776347
• Log P: 1.6057523
• 摩尔折射率: 114.3845 cm^3
• 极化性: 38.846027 Å^3
• 极化表面积: 61.6 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: 2.09
• LOG S: -3.3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6