N3-[(2-phenoxypyridin-3-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 515941
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(Oc3ccccc3)nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c20-19(25)23-11-5-7-15(13-23)17(24)22-12-14-6-4-10-21-18(14)26-16-8-2-1-3-9-16/h1-4,6,8-10,15H,5,7,11-13H2,(H2,20,25)(H,22,24)
• InChIKey: NGGMXQBMLAPJQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.76
• LOG S: -2.96
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 96.8928 cm^3
• 极化性: 37.32769 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
• Acid pKa: 14.784165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3307495
• LogD (pH = 7.4): 1.3308144
• Log P: 1.3308152