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

• ChemBase编号: 387521
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CC2=CCNCC2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C16H25N5O2/c1-2-21-15(18-19-16(21)23)13-5-9-20(10-6-13)14(22)11-12-3-7-17-8-4-12/h3,13,17H,2,4-11H2,1H3,(H,19,23)
• InChIKey: JXPLNLZDXLVZJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5599165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4084442
• LogD (pH = 7.4): -2.384462
• Log P: -0.47253677
• 摩尔折射率: 88.5111 cm^3
• 极化性: 33.604378 Å^3
• 极化表面积: 77.04 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: 2
• Log P: -0.72
• LOG S: -2.22
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4