4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide

• ChemBase编号: 544506
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H28N4O3/c1-15-13-16(2)26-21(25-15)14-24-22(28)17-5-7-19(8-6-17)30-20-9-11-27(12-10-20)23(29)18-3-4-18/h5-8,13,18,20H,3-4,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: ZMQCVBCJEJCKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.765802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5197121
• LogD (pH = 7.4): 1.5200108
• Log P: 1.5200146
• 摩尔折射率: 113.5884 cm^3
• 极化性: 43.347794 Å^3
• 极化表面积: 84.42 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: 0.59
• LOG S: -5.67
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6