1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 570601
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-19(16-5-3-2-4-6-16)10-7-18(23)21(15-19)14-13-20-11-8-17(22)9-12-20/h2-6,17,22H,7-15H2,1H3
• InChIKey: HMFXTYFMXBBBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0775421
• LogD (pH = 7.4): 0.6741123
• Log P: 1.3021172
• 摩尔折射率: 92.4637 cm^3
• 极化性: 36.165348 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4