N-({1-[3-(4-phenylphenyl)propanoyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 396441
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCc2ccc(c3ccccc3)cc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNC(=O)C)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-18(26)24-17-20-13-15-25(16-14-20)23(27)12-9-19-7-10-22(11-8-19)21-5-3-2-4-6-21/h2-8,10-11,20H,9,12-17H2,1H3,(H,24,26)
• InChIKey: SNJDZXCYQNKMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(4-phenylphenyl)propanoyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[3-(4-phenylphenyl)propanoyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[3-(4-biphenylyl)propanoyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.8552265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8338225
• LogD (pH = 7.4): 2.8338227
• Log P: 2.8338227
• 摩尔折射率: 108.362 cm^3
• 极化性: 43.256634 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6