1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one

• ChemBase编号: 314825
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)(CO)CCOc1ccccc1)(C)C
• InChI: InChI=1S/C20H31NO3/c1-4-19(2,3)18(23)21-13-10-20(16-22,11-14-21)12-15-24-17-8-6-5-7-9-17/h5-9,22H,4,10-16H2,1-3H3
• InChIKey: NUVCQYILYBVAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
• 别名: [1-(2,2-dimethylbutanoyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1598701
• LogD (pH = 7.4): 3.1598718
• Log P: 3.1598718
• 摩尔折射率: 96.2927 cm^3
• 极化性: 37.885468 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.48
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7