3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 469102
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(C(N2CCOCC2)C)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCOCC1)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H28N6O2/c1-12(21-8-10-24-11-9-21)13-4-6-22(7-5-13)15(23)3-2-14-18-16(17)20-19-14/h12-13H,2-11H2,1H3,(H3,17,18,19,20)
• InChIKey: VNIGFPAIOPZSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-(3-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-3-oxopropyl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.6290865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5264804
• LogD (pH = 7.4): -0.74212044
• Log P: -0.3947816
• 摩尔折射率: 93.9889 cm^3
• 极化性: 35.178265 Å^3
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.44
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 5