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

• ChemBase编号: 692362
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(11-12-24)18-5-4-15(13-21-18)19(25)23-9-6-16(7-10-23)26-17-3-2-8-20-14-17/h2-5,8,13-14,16,24H,6-7,9-12H2,1H3
• InChIKey: LIRBMRCGULNTOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34274986
• LogD (pH = 7.4): 0.4982972
• Log P: 0.50050396
• 摩尔折射率: 99.6346 cm^3
• 极化性: 37.41958 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6