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

• ChemBase编号: 509396
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C18H28N4O3/c1-20(8-11-23)17-3-2-15(14-19-17)18(24)22-6-4-16(5-7-22)21-9-12-25-13-10-21/h2-3,14,16,23H,4-13H2,1H3
• InChIKey: FETXDPJRQHYSAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1018064
• LogD (pH = 7.4): -0.42866772
• Log P: -0.12572913
• 摩尔折射率: 98.3329 cm^3
• 极化性: 36.90526 Å^3
• 极化表面积: 69.14 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: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.57
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5