3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 362312
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C21H28N4O3/c1-14-11-19(24-16(3)23-14)21(27)25-10-4-5-17(13-25)7-9-20(26)22-12-18-8-6-15(2)28-18/h6,8,11,17H,4-5,7,9-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: MJANWRKYSLUOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.47926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.51566
• LogD (pH = 7.4): 1.5157633
• Log P: 1.515765
• 摩尔折射率: 106.7911 cm^3
• 极化性: 40.2152 Å^3
• 极化表面积: 88.33 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: 1.19
• LOG S: -4.17
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6