1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

• ChemBase编号: 643814
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCCC1)CC(C)(C)C
• InChI: InChI=1S/C16H30N2O3/c1-15(2,3)12-18-8-4-6-16(20,14(18)19)13-17-7-5-10-21-11-9-17/h20H,4-13H2,1-3H3
• InChIKey: KHGFQFCKUVGJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2404153
• LogD (pH = 7.4): -0.5314081
• Log P: 0.7759353
• 摩尔折射率: 83.3138 cm^3
• 极化性: 32.7955 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -0.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4