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

• ChemBase编号: 539133
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C18H34N2O3/c1-17(2,3)13-20-9-5-8-18(22,16(20)21)14-19-10-6-15(7-11-19)12-23-4/h15,22H,5-14H2,1-4H3
• InChIKey: BQTRUFXQHPNOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0040357
• LogD (pH = 7.4): -0.6509706
• Log P: 1.3562628
• 摩尔折射率: 92.6674 cm^3
• 极化性: 36.473404 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.88
• LOG S: -1.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5