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

• ChemBase编号: 851760
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-15(11-24(2)23-13)9-22-12-19(27)6-3-7-25(18(19)26)10-14-4-5-16(20)17(21)8-14/h4-5,8,11,22,27H,3,6-7,9-10,12H2,1-2H3
• InChIKey: VQHWFFRHCGLBAG-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]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.404416
• LogD (pH = 7.4): 0.31998533
• Log P: 1.2227044
• 摩尔折射率: 109.0898 cm^3
• 极化性: 37.018456 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.55
• LOG S: -4.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6