N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 499113
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NCCc1n[nH]c(=O)n1C)C
• InChI: InChI=1S/C15H27N5O2/c1-11(2)20-8-5-12(6-9-20)10-14(21)16-7-4-13-17-18-15(22)19(13)3/h11-12H,4-10H2,1-3H3,(H,16,21)(H,18,22)
• InChIKey: FWQKPZCOGUTGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.061086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0896106
• LogD (pH = 7.4): -1.6786208
• Log P: -0.1193379
• 摩尔折射率: 85.034 cm^3
• 极化性: 32.734577 Å^3
• 极化表面积: 77.04 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: 2
• Log P: -0.99
• LOG S: -1.92
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6