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

• ChemBase编号: 644111
• 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(Cc1n[nH]c(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-4-7-17(10-15)12-24-9-5-8-20(26,19(24)25)14-23(3)13-18-11-16(2)21-22-18/h4,6-7,10-11,26H,5,8-9,12-14H2,1-3H3,(H,21,22)
• InChIKey: FGGWMPOMNJETLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-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): 0.051363822
• LogD (pH = 7.4): 1.6012615
• Log P: 1.8597568
• 摩尔折射率: 103.8129 cm^3
• 极化性: 39.45169 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: 2.41
• LOG S: -2.84
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6