2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase编号: 486178
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c22-10-5-18-16-2-1-14(13-19-16)17(23)21-6-3-15(4-7-21)20-8-11-24-12-9-20/h1-2,13,15,22H,3-12H2,(H,18,19)
• InChIKey: AKEGXPHYKGNFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethanol
• 别名: 2-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)ethanol

理论计算性质

Provided by Chembridge

• LOG S: -2.27
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.79

JChem

• 摩尔折射率: 94.0981 cm^3
• 极化性: 35.07045 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.585695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7681384
• LogD (pH = 7.4): -1.0648787
• Log P: -0.76099485