3-[methyl({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl})amino]propane-1,2-diol

• ChemBase编号: 691022
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N(CC(O)CO)C)cc1
• Canonical SMILES: OCC(CN(c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C)O
• InChI: InChI=1S/C19H30N4O4/c1-21(13-17(25)14-24)18-3-2-15(12-20-18)19(26)23-6-4-16(5-7-23)22-8-10-27-11-9-22/h2-3,12,16-17,24-25H,4-11,13-14H2,1H3
• InChIKey: QSCJLOGPIHZSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl})amino]propane-1,2-diol
• 别名: 3-(methyl{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.984913
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.731486
• LogD (pH = 7.4): -1.0589759
• Log P: -0.75606406
• 摩尔折射率: 104.2954 cm^3
• 极化性: 39.388676 Å^3
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.1
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 6