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

• ChemBase编号: 520240
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(C(C)C)CO)cc1
• Canonical SMILES: OCC(C(C)C)Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H28N4O3/c1-15(2)19(14-26)24-20-6-5-16(12-23-20)21(27)25-10-7-17(8-11-25)28-18-4-3-9-22-13-18/h3-6,9,12-13,15,17,19,26H,7-8,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: KIKOMIIGAOCEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9867163
• LogD (pH = 7.4): 1.1667006
• Log P: 1.1693085
• 摩尔折射率: 108.8142 cm^3
• 极化性: 41.09418 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7