4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 628977
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1COCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)C1Cc2c(C1)cccc2)C1CCOC1
• InChI: InChI=1S/C22H30N4O/c1-25-9-6-16(7-10-25)12-21-23-22(19-8-11-27-15-19)26(24-21)20-13-17-4-2-3-5-18(17)14-20/h2-5,16,19-20H,6-15H2,1H3
• InChIKey: IEOPQFDVDIYOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08708406
• LogD (pH = 7.4): 1.5978756
• Log P: 3.1315439
• 摩尔折射率: 119.8451 cm^3
• 极化性: 41.264366 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.6
• LOG S: -3.08
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4