3-{[(cyclopropylmethyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 438410
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCC1CC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1CC1)CC(C)(C)C
• InChI: InChI=1S/C15H28N2O2/c1-14(2,3)11-17-8-4-7-15(19,13(17)18)10-16-9-12-5-6-12/h12,16,19H,4-11H2,1-3H3
• InChIKey: QDSMVWJWXKIYDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8447086
• LogD (pH = 7.4): -0.77031314
• Log P: 1.3320054
• 摩尔折射率: 76.0212 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6