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

• ChemBase编号: 399137
• 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(N(CC(O)CO)C)cc1
• Canonical SMILES: OCC(CN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C)O
• InChI: InChI=1S/C20H26N4O4/c1-23(13-16(26)14-25)19-5-4-15(11-22-19)20(27)24-9-6-17(7-10-24)28-18-3-2-8-21-12-18/h2-5,8,11-12,16-17,25-26H,6-7,9-10,13-14H2,1H3
• InChIKey: XNEROZQZDOSCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl})amino]propane-1,2-diol
• 别名: 3-[methyl(5-{[4-(pyridin-3-yloxy)piperidin-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): -0.2868923
• LogD (pH = 7.4): -0.132027
• Log P: -0.12983097
• 摩尔折射率: 105.5971 cm^3
• 极化性: 39.901966 Å^3
• 极化表面积: 99.02 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: 2
• Log P: -0.18
• LOG S: -3.17
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7