4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

• ChemBase编号: 341522
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(cnn1)C)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-22-14-20-21-19(22)16-6-9-23(10-7-16)13-15-8-11-24-18-5-3-2-4-17(18)12-15/h2-5,14-16H,6-13H2,1H3
• InChIKey: DLEUBTDOWVBLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4870423
• LogD (pH = 7.4): -0.27171952
• Log P: 1.9191624
• 摩尔折射率: 97.4645 cm^3
• 极化性: 36.62385 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.92
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3