1-[3-(4-hydroxypiperidin-1-yl)propyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 477713
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H30N2O2/c1-20(17-6-3-2-4-7-17)11-8-19(24)22(16-20)13-5-12-21-14-9-18(23)10-15-21/h2-4,6-7,18,23H,5,8-16H2,1H3
• InChIKey: PAVRTAPOWNOMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-hydroxypiperidin-1-yl)propyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[3-(4-hydroxypiperidin-1-yl)propyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[3-(4-hydroxypiperidin-1-yl)propyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.179289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5731103
• LogD (pH = 7.4): 0.16357656
• Log P: 1.3620769
• 摩尔折射率: 97.3291 cm^3
• 极化性: 38.008705 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.09
• LOG S: -3.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5