2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 319692
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(C(=O)NCc2nc(cc(n2)C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nc(C)cc(n1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H30N4O4/c1-15-12-16(2)27-22(26-15)14-25-23(29)20-13-19(31-3)6-7-21(20)32-18-8-10-28(11-9-18)24(30)17-4-5-17/h6-7,12-13,17-18H,4-5,8-11,14H2,1-3H3,(H,25,29)
• InChIKey: TXGVMWQUSJZRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.448034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3236282
• LogD (pH = 7.4): 1.3239263
• Log P: 1.3239305
• 摩尔折射率: 120.0516 cm^3
• 极化性: 45.88369 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -5.47
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6