1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 706053
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]nc1C)C1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H26N4O/c1-13-20-19(22-21-13)14-6-8-23(9-7-14)12-17-10-15-4-3-5-16(15)11-18(17)24-2/h10-11,14H,3-9,12H2,1-2H3,(H,20,21,22)
• InChIKey: MVGAFXDIYPUNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.645992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.495133
• LogD (pH = 7.4): 2.2861798
• Log P: 3.2609334
• 摩尔折射率: 97.6679 cm^3
• 极化性: 36.530434 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.58
• LOG S: -2.78
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4