1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 857834
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-15-18-9-4-10-19(22-18)21(26)23-13-5-8-17(14-23)20(25)12-11-16-6-2-1-3-7-16/h1-4,6-7,9-10,17,24H,5,8,11-15H2
• InChIKey: NRYNAGNIYUHYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-(1-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 14.140726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5910842
• LogD (pH = 7.4): 2.5910902
• Log P: 2.5910904
• 摩尔折射率: 99.7965 cm^3
• 极化性: 38.394634 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.08
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6