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

• ChemBase编号: 649850
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: n1c([nH]nc1CCNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)N
• Canonical SMILES: Nc1[nH]nc(n1)CCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N6O3/c21-20-23-17(24-25-20)6-9-22-18(27)14-2-1-3-16(12-14)29-15-7-10-26(11-8-15)19(28)13-4-5-13/h1-3,12-13,15H,4-11H2,(H,22,27)(H3,21,23,24,25)
• InChIKey: CFTDSYBBHXHLGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4506
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7803663
• LogD (pH = 7.4): 0.7749477
• Log P: 0.81129104
• 摩尔折射率: 109.4757 cm^3
• 极化性: 40.558933 Å^3
• 极化表面积: 126.23 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: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -3.2
• 极化表面积: 126.23 Å^2
• 可自由旋转的化学键: 7