1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 790777
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(CC(=O)N2CCC(C(c3ncccc3)O)CC2)nonc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Cc1nonc1C
• InChI: InChI=1S/C16H20N4O3/c1-11-14(19-23-18-11)10-15(21)20-8-5-12(6-9-20)16(22)13-4-2-3-7-17-13/h2-4,7,12,16,22H,5-6,8-10H2,1H3
• InChIKey: NLCGQOVRUSVUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: {1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11300548
• LogD (pH = 7.4): -0.064302236
• Log P: -0.06364139
• 摩尔折射率: 83.7924 cm^3
• 极化性: 31.787579 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.04
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4