1-{4-[3-(4-phenylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 375539
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-19(28)26-16-13-24(14-17-26)27-15-5-8-23(18-27)25(29)22-11-9-21(10-12-22)20-6-3-2-4-7-20/h2-4,6-7,9-12,23-24H,5,8,13-18H2,1H3
• InChIKey: DZTXCZLYFGBOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-phenylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-phenylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-1,4'-bipiperidin-3-yl)(4-biphenylyl)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): 0.14456484
• LogD (pH = 7.4): 1.882749
• Log P: 3.0743525
• 摩尔折射率: 116.8916 cm^3
• 极化性: 46.59628 Å^3
• 极化表面积: 40.62 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: 2.85
• LOG S: -3.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4