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

• ChemBase编号: 561294
• 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(Cc1n[nH]c(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C17H30N4O2/c1-13-9-14(19-18-13)10-20(5)12-17(23)7-6-8-21(15(17)22)11-16(2,3)4/h9,23H,6-8,10-12H2,1-5H3,(H,18,19)
• InChIKey: YJDGDDPLKMAATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.438532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56423473
• LogD (pH = 7.4): 0.98566735
• Log P: 1.2441663
• 摩尔折射率: 92.3014 cm^3
• 极化性: 35.466972 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: 2.09
• LOG S: -1.65
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6