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

• ChemBase编号: 374214
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCCN2CCOCC2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C18H31N5O3/c1-3-23-17(19-20(2)18(23)25)15-6-9-22(10-7-15)16(24)5-4-8-21-11-13-26-14-12-21/h15H,3-14H2,1-2H3
• InChIKey: GSENYAIKBNQZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[4-(morpholin-4-yl)butanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[4-(morpholin-4-yl)butanoyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(4-morpholin-4-ylbutanoyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5417457
• LogD (pH = 7.4): -0.054450136
• Log P: 0.15649381
• 摩尔折射率: 99.663 cm^3
• 极化性: 38.23958 Å^3
• 极化表面积: 68.69 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: -1.51
• LOG S: -1.89
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 6