1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1-methylpiperidin-2-yl)ethan-1-one

• ChemBase编号: 715425
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)CC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20-12-6-5-9-17(20)15-18(22)21-13-10-19(23,11-14-21)16-7-3-2-4-8-16/h2-4,7-8,17,23H,5-6,9-15H2,1H3
• InChIKey: CAMUVIUTNCXFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1-methylpiperidin-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(1-methylpiperidin-2-yl)ethanone
• 别名: 1-[(1-methylpiperidin-2-yl)acetyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9126952
• LogD (pH = 7.4): -0.50258815
• Log P: 1.4220097
• 摩尔折射率: 92.4264 cm^3
• 极化性: 36.161545 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.22
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3