1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 430019
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-19-17(21-20-12)13-6-8-22(9-7-13)18(23)15-10-14-4-2-3-5-16(14)24-11-15/h2-5,13,15H,6-11H2,1H3,(H,19,20,21)
• InChIKey: RVOHDQJWAQLDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9193418
• LogD (pH = 7.4): 1.9118832
• Log P: 1.9195495
• 摩尔折射率: 91.8561 cm^3
• 极化性: 34.62072 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2