1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 536653
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4occc4)ccc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H24N4O3/c1-15-13-20(25-16(2)24-15)23(29)27-10-8-17(9-11-27)22(28)26-19-6-3-5-18(14-19)21-7-4-12-30-21/h3-7,12-14,17H,8-11H2,1-2H3,(H,26,28)
• InChIKey: HKXIYLZWWUDHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6520135
• LogD (pH = 7.4): 2.652117
• Log P: 2.6521184
• 摩尔折射率: 114.6243 cm^3
• 极化性: 43.83358 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: 1.85
• LOG S: -7.12
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4