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

• ChemBase编号: 640578
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1c([nH]nc1CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)N
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1n[nH]c(n1)N)C1CC1
• InChI: InChI=1S/C19H24N6O3/c20-19-22-16(23-24-19)11-21-17(26)13-2-1-3-15(10-13)28-14-6-8-25(9-7-14)18(27)12-4-5-12/h1-3,10,12,14H,4-9,11H2,(H,21,26)(H3,20,22,23,24)
• InChIKey: HDSJHUBELOCXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367637
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6043407
• LogD (pH = 7.4): 0.57718587
• Log P: 0.62051064
• 摩尔折射率: 104.7763 cm^3
• 极化性: 38.726418 Å^3
• 极化表面积: 126.23 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: 3
• Log P: -0.42
• LOG S: -2.95
• 极化表面积: 126.23 Å^2
• 可自由旋转的化学键: 6