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

• ChemBase编号: 605043
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-6-4-7-17(10-16)14-24-9-5-8-20(26,19(24)25)15-22(2)12-18-11-21-23(3)13-18/h4,6-7,10-11,13,26H,5,8-9,12,14-15H2,1-3H3
• InChIKey: NEPSIKRMAIIVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-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): -0.84071475
• LogD (pH = 7.4): 0.93024445
• Log P: 1.7023996
• 摩尔折射率: 114.4014 cm^3
• 极化性: 39.448994 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: 2.15
• LOG S: -2.65
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6