4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

• ChemBase编号: 498141
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C23H30N4O3/c1-16-19(15-26(3)24-16)14-25(2)22(28)17-6-8-20(9-7-17)30-21-10-12-27(13-11-21)23(29)18-4-5-18/h6-9,15,18,21H,4-5,10-14H2,1-3H3
• InChIKey: FALYTGGEQCNAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4300611
• LogD (pH = 7.4): 1.4307581
• Log P: 1.430767
• 摩尔折射率: 126.622 cm^3
• 极化性: 43.779385 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.36
• LOG S: -4.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6