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

• ChemBase编号: 754091
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC(C)C)O
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)CC(C)(C)C)C
• InChI: InChI=1S/C14H28N2O2/c1-11(2)15-9-14(18)7-6-8-16(12(14)17)10-13(3,4)5/h11,15,18H,6-10H2,1-5H3
• InChIKey: DOLYOCDXRDUODF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8290358
• LogD (pH = 7.4): -0.6453871
• Log P: 1.324811
• 摩尔折射率: 73.2466 cm^3
• 极化性: 29.139677 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4