3-phenyl-1-[1-(piperidin-4-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 761066
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(CC(C(=O)CCc2ccccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCNCC1)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O/c22-19(9-8-16-5-2-1-3-6-16)17-7-4-14-21(15-17)18-10-12-20-13-11-18/h1-3,5-6,17-18,20H,4,7-15H2
• InChIKey: DNKMXLACGMUUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(piperidin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-phenyl-1-[1-(piperidin-4-yl)piperidin-3-yl]propan-1-one
• 别名: 1-(1,4'-bipiperidin-3-yl)-3-phenylpropan-1-one

理论计算性质

JChem

• Acid pKa: 18.831694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7012289
• LogD (pH = 7.4): -0.46783927
• Log P: 2.6714797
• 摩尔折射率: 91.2464 cm^3
• 极化性: 35.96573 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5