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

• ChemBase编号: 702114
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)C1CCCCC1)C1COCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)C1CCCCC1)C1CCOC1
• InChI: InChI=1S/C19H32N4O/c1-22-10-7-15(8-11-22)13-18-20-19(16-9-12-24-14-16)23(21-18)17-5-3-2-4-6-17/h15-17H,2-14H2,1H3
• InChIKey: OHFIKBOHDIQEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-cyclohexyl-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-cyclohexyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-cyclohexyl-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): -0.4833545
• LogD (pH = 7.4): 1.201588
• Log P: 2.7353072
• 摩尔折射率: 108.5119 cm^3
• 极化性: 37.351818 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: 2.34
• LOG S: -2.62
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4