(1-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 840050
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C15H22N4O4/c1-11-14(23-6-5-22-11)15(21)18-4-2-3-12(7-18)8-19-9-13(10-20)16-17-19/h9,12,20H,2-8,10H2,1H3
• InChIKey: PQTUPGRHMUUVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1360996
• LogD (pH = 7.4): -1.136098
• Log P: -1.1360978
• 摩尔折射率: 95.9989 cm^3
• 极化性: 31.810926 Å^3
• 极化表面积: 89.71 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.79
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4