4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]benzonitrile

• ChemBase编号: 623572
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: C1(CCN(CC1)Cc1ccc(C#N)cc1)(C(=O)C)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-17(24)21(20-5-3-2-4-6-20)11-13-23(14-12-21)16-19-9-7-18(15-22)8-10-19/h2-10H,11-14,16H2,1H3
• InChIKey: RUBGDSFUTVLUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]benzonitrile
• 别名: 4-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 18.58056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3249681
• LogD (pH = 7.4): 3.0956535
• Log P: 3.8632932
• 摩尔折射率: 96.8513 cm^3
• 极化性: 37.38309 Å^3
• 极化表面积: 44.1 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: 0
• Log P: 2.65
• LOG S: -3.04
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 4