N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 536686
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCc2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)CNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H24N4O3/c1-16-4-6-20(28-16)15-25-21-7-5-17(13-24-21)22(27)26-11-8-18(9-12-26)29-19-3-2-10-23-14-19/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,24,25)
• InChIKey: ONQLKJDBSYLKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[(5-methyl-2-furyl)methyl]-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.600693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3589274
• LogD (pH = 7.4): 1.537045
• Log P: 1.5396214
• 摩尔折射率: 111.2607 cm^3
• 极化性: 41.33266 Å^3
• 极化表面积: 80.49 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: 2.12
• LOG S: -5.36
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6