N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 353657
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12-9-15(21-13(2)20-12)18(24)22-7-3-5-14(11-22)10-19-17(23)16-6-4-8-25-16/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3,(H,19,23)
• InChIKey: NPYSWDDXMWCASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76178616
• LogD (pH = 7.4): 0.76188946
• Log P: 0.7618909
• 摩尔折射率: 93.0442 cm^3
• 极化性: 34.588524 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.74
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4