4-(4-acetyl-4-phenylpiperidin-1-yl)-1-phenylbutan-1-one

• ChemBase编号: 830939
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: C1(CCN(CC1)CCCC(=O)c1ccccc1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCCN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C23H27NO2/c1-19(25)23(21-11-6-3-7-12-21)14-17-24(18-15-23)16-8-13-22(26)20-9-4-2-5-10-20/h2-7,9-12H,8,13-18H2,1H3
• InChIKey: MVASMXXFJJXSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetyl-4-phenylpiperidin-1-yl)-1-phenylbutan-1-one
• IUPAC传统名: 4-(4-acetyl-4-phenylpiperidin-1-yl)-1-phenylbutan-1-one
• 别名: 4-(4-acetyl-4-phenyl-1-piperidinyl)-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 16.34352
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.580291
• LogD (pH = 7.4): 3.3436446
• Log P: 4.0406203
• 摩尔折射率: 105.8732 cm^3
• 极化性: 41.131287 Å^3
• 极化表面积: 37.38 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: 0
• Log P: 3.34
• LOG S: -3.59
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7