1-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 569583
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(c1ncccc1O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ncccc1O)CCc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c23-17(11-10-15-6-2-1-3-7-15)16-8-5-13-22(14-16)20(25)19-18(24)9-4-12-21-19/h1-4,6-7,9,12,16,24H,5,8,10-11,13-14H2
• InChIKey: JMVDNRIMFRZCPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.522801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6193452
• LogD (pH = 7.4): 3.3866556
• Log P: 3.6234028
• 摩尔折射率: 95.4837 cm^3
• 极化性: 36.54733 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5