4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 533225
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(n[nH]c1C)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1n[nH]c(n1)C)C1CC1
• InChI: InChI=1S/C20H25N5O3/c1-13-22-18(24-23-13)12-21-19(26)14-4-6-16(7-5-14)28-17-8-10-25(11-9-17)20(27)15-2-3-15/h4-7,15,17H,2-3,8-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: KMWVEAUKDMWFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.045213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9209519
• LogD (pH = 7.4): 0.91195995
• Log P: 0.92140865
• 摩尔折射率: 105.0433 cm^3
• 极化性: 39.330826 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 0.62
• LOG S: -2.52
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6