N-[3-(furan-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 455548
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(nc1)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H24N4O2/c1-16-23-13-17(14-24-16)15-26-9-7-18(8-10-26)22(27)25-20-5-2-4-19(12-20)21-6-3-11-28-21/h2-6,11-14,18H,7-10,15H2,1H3,(H,25,27)
• InChIKey: UKIPBQNJKHCZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51671135
• LogD (pH = 7.4): 2.2404747
• Log P: 2.747412
• 摩尔折射率: 110.0757 cm^3
• 极化性: 42.603127 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.63
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5