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

• ChemBase编号: 536604
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(CO)(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)(CO)C
• InChI: InChI=1S/C20H26N4O4/c1-20(13-25,14-26)23-18-5-4-15(11-22-18)19(27)24-9-6-16(7-10-24)28-17-3-2-8-21-12-17/h2-5,8,11-12,16,25-26H,6-7,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: NZJLYUBNHGKMBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39657
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6564377
• LogD (pH = 7.4): -0.48695257
• Log P: -0.48452002
• 摩尔折射率: 106.0005 cm^3
• 极化性: 39.902233 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.37
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7