3-(4-benzoylpiperidin-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 674695
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCN2CCC(C(=O)c3ccccc3)CC2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-17-6-5-12-23(16-17)20(24)11-15-22-13-9-19(10-14-22)21(25)18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3
• InChIKey: RTDYTPYVNCETFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzoylpiperidin-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(4-benzoylpiperidin-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: {1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperidin-4-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.516708
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20658003
• LogD (pH = 7.4): 1.5580275
• Log P: 2.5882638
• 摩尔折射率: 101.2003 cm^3
• 极化性: 39.284706 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.78
• LOG S: -4.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5