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

• ChemBase编号: 359780
• 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(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25FN4O2/c1-22(11-16-10-21-23(2)12-16)14-19(26)8-3-9-24(18(19)25)13-15-4-6-17(20)7-5-15/h4-7,10,12,26H,3,8-9,11,13-14H2,1-2H3
• InChIKey: WYWOXAFNQAJLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2114341
• LogD (pH = 7.4): 0.559525
• Log P: 1.3316802
• 摩尔折射率: 109.5766 cm^3
• 极化性: 37.368057 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: 1.8
• LOG S: -2.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6