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

• ChemBase编号: 449083
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CN2C(CC)CCCC2)CC1)CC
• Canonical SMILES: CCC1CCCCN1CC(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H33N5O2/c1-3-16-7-5-6-10-23(16)14-18(25)22-11-8-15(9-12-22)13-17-20-21-19(26)24(17)4-2/h15-16H,3-14H2,1-2H3,(H,21,26)
• InChIKey: JWUMJLWDASTCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2936609
• LogD (pH = 7.4): 0.4524394
• Log P: 1.6037093
• 摩尔折射率: 101.8973 cm^3
• 极化性: 39.358612 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.24
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 6