1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 492683
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1n[nH]c(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H25FN4O2/c1-14-10-17(22-21-14)12-23(2)13-19(26)8-3-9-24(18(19)25)11-15-4-6-16(20)7-5-15/h4-7,10,26H,3,8-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: BGKSGIWPMCGOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.437156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31935564
• LogD (pH = 7.4): 1.230542
• Log P: 1.4890374
• 摩尔折射率: 98.9881 cm^3
• 极化性: 37.370686 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 2.05
• LOG S: -2.68
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6