N3-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 375640
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H24N4O3/c1-14-6-2-3-9-17(14)27-19-15(7-4-10-22-19)12-23-18(25)16-8-5-11-24(13-16)20(21)26/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H2,21,26)(H,23,25)
• InChIKey: OUZWWVRWUMNLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.833383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8441713
• LogD (pH = 7.4): 1.8442358
• Log P: 1.8442366
• 摩尔折射率: 101.934 cm^3
• 极化性: 39.09048 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.15
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5