4-ethyl-1-methyl-3-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 852831
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CC2=CCNCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C17H27N5O2/c1-3-22-16(19-20(2)17(22)24)14-5-4-10-21(12-14)15(23)11-13-6-8-18-9-7-13/h6,14,18H,3-5,7-12H2,1-2H3
• InChIKey: UOIDZDMRKMDBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0292091
• LogD (pH = 7.4): -2.0072043
• Log P: 0.15623665
• 摩尔折射率: 93.2538 cm^3
• 极化性: 35.440094 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.54
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4