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

• ChemBase编号: 368303
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(nn(c1)C)C)CN(CC1(C(=O)N(Cc2cc(ccc2)C)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-7-5-8-18(11-16)12-25-10-6-9-21(27,20(25)26)15-23(3)13-19-14-24(4)22-17(19)2/h5,7-8,11,14,27H,6,9-10,12-13,15H2,1-4H3
• InChIKey: PRDXFWKLRYIVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76806414
• LogD (pH = 7.4): 1.0056522
• Log P: 1.8337698
• 摩尔折射率: 118.9929 cm^3
• 极化性: 41.2101 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: 2.37
• LOG S: -3.16
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6