1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 712243
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c3OC(Cc3ccc2)(C)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C20H28N4O/c1-20(2)12-16-5-4-6-17(19(16)25-20)13-24-9-7-15(8-10-24)11-18-22-21-14-23(18)3/h4-6,14-15H,7-13H2,1-3H3
• InChIKey: QORQSUSQGFFWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60262436
• LogD (pH = 7.4): 1.1588908
• Log P: 2.2201343
• 摩尔折射率: 102.3102 cm^3
• 极化性: 38.460182 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: -2.89
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4