3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide

• ChemBase编号: 373460
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3nc(cc(n3)C)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1nc(C)cc(n1)C)C1CC1
• InChI: InChI=1S/C23H28N4O3/c1-15-12-16(2)26-21(25-15)14-24-22(28)18-4-3-5-20(13-18)30-19-8-10-27(11-9-19)23(29)17-6-7-17/h3-5,12-13,17,19H,6-11,14H2,1-2H3,(H,24,28)
• InChIKey: JYGCDJRIQYYJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.30522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5197122
• LogD (pH = 7.4): 1.5200107
• Log P: 1.5200146
• 摩尔折射率: 113.5884 cm^3
• 极化性: 43.348396 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: -5.52
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6