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

• ChemBase编号: 767431
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(CCc1c[nH]nc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccccc1F)CCc1c[nH]nc1
• InChI: InChI=1S/C19H25FN4O2/c1-23(10-7-15-11-21-22-12-15)14-19(26)8-4-9-24(18(19)25)13-16-5-2-3-6-17(16)20/h2-3,5-6,11-12,26H,4,7-10,13-14H2,1H3,(H,21,22)
• InChIKey: FTKDETFTODCIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6136681
• LogD (pH = 7.4): 0.04829794
• Log P: 1.4966654
• 摩尔折射率: 99.1156 cm^3
• 极化性: 37.37377 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7