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

• ChemBase编号: 436098
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)c1c(nccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccnc1O)CCc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c23-18(11-10-15-6-2-1-3-7-15)16-8-5-13-22(14-16)20(25)17-9-4-12-21-19(17)24/h1-4,6-7,9,12,16H,5,8,10-11,13-14H2,(H,21,24)
• InChIKey: DOBNTUBIPLOKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8319786
• LogD (pH = 7.4): 3.830978
• Log P: 3.83201
• 摩尔折射率: 96.1692 cm^3
• 极化性: 36.5452 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: 0.63
• LOG S: -2.21
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5