4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 625520
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2ncncc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncn1)C1CC1
• InChI: InChI=1S/C21H24N4O3/c26-20(23-13-17-7-10-22-14-24-17)15-3-5-18(6-4-15)28-19-8-11-25(12-9-19)21(27)16-1-2-16/h3-7,10,14,16,19H,1-2,8-9,11-13H2,(H,23,26)
• InChIKey: QVKDUXDBEVGSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.856423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8057988
• LogD (pH = 7.4): 0.80582196
• Log P: 0.80582225
• 摩尔折射率: 104.3725 cm^3
• 极化性: 39.825535 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: 0.71
• LOG S: -2.58
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6