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

• ChemBase编号: 347733
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H30N4O2/c1-16(2,3)12-21-8-6-7-17(23,15(21)22)13-19(4)10-14-9-18-20(5)11-14/h9,11,23H,6-8,10,12-13H2,1-5H3
• InChIKey: GSOSULLFSOETGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4563127
• LogD (pH = 7.4): 0.31464726
• Log P: 1.0868092
• 摩尔折射率: 102.8899 cm^3
• 极化性: 35.4643 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: 1.84
• LOG S: -1.4
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6