2-(3-hydroxypiperidin-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 516032
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCN(c2ncccc2C)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H26N4O2/c1-14-4-2-6-18-17(14)21-10-8-20(9-11-21)16(23)13-19-7-3-5-15(22)12-19/h2,4,6,15,22H,3,5,7-13H2,1H3
• InChIKey: MIOGIFKFFXHSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.422713
• LogD (pH = 7.4): 0.25219798
• Log P: 0.71247107
• 摩尔折射率: 90.9382 cm^3
• 极化性: 34.495296 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.9
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3