2-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 713909
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H26N4O2/c22-14-13-19-7-3-15(4-8-19)17(23)21-11-9-20(10-12-21)16-1-5-18-6-2-16/h1-2,5-6,15,22H,3-4,7-14H2
• InChIKey: JOQCQSIHGZNAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanol
• 别名: 2-{4-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]piperidin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.220784
• LogD (pH = 7.4): -2.3470716
• Log P: -0.26584503
• 摩尔折射率: 90.6696 cm^3
• 极化性: 34.56652 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.06
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4