3-[methyl({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl})amino]propan-1-ol

• ChemBase编号: 837463
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C20H26N4O3/c1-23(10-3-13-25)19-6-5-16(14-22-19)20(26)24-11-7-17(8-12-24)27-18-4-2-9-21-15-18/h2,4-6,9,14-15,17,25H,3,7-8,10-13H2,1H3
• InChIKey: JQOFOKKILLMOBW-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]propan-1-ol
• IUPAC传统名: 3-[methyl({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl})amino]propan-1-ol
• 别名: 3-[methyl(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3985695
• LogD (pH = 7.4): 0.5581918
• Log P: 0.5604637
• 摩尔折射率: 104.5 cm^3
• 极化性: 39.25634 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7