1-(1-methylpiperidin-4-yl)-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 860587
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: N1(CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-25-16-13-23(14-17-25)26-15-5-8-22(18-26)24(27)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3
• InChIKey: VFZCHBMRNKYGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-3-(4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl(1'-methyl-1,4'-bipiperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 16.488258
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4560739
• LogD (pH = 7.4): 1.9300784
• Log P: 3.8474581
• 摩尔折射率: 112.6204 cm^3
• 极化性: 45.141373 Å^3
• 极化表面积: 23.55 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: 4.25
• LOG S: -3.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4