1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 528195
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c([nH]nc1C)C1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H28N4O/c1-12-17-15(19-18-12)14-4-7-20(8-5-14)11-13-6-9-21-16(2,3)10-13/h13-14H,4-11H2,1-3H3,(H,17,18,19)
• InChIKey: AMODNSGZJNXVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.691858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8483908
• LogD (pH = 7.4): -0.6035058
• Log P: 1.4239073
• 摩尔折射率: 86.0614 cm^3
• 极化性: 32.63795 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.59
• LOG S: -1.68
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3