(1-{[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 524734
• 分子式: C14H17ClN4O2S
• 平均质量: 340.82838
• 单一同位素质量: 340.07607448
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)c(ccs1)Cl
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C14H17ClN4O2S/c15-12-3-6-22-13(12)14(21)18-4-1-10(2-5-18)7-19-8-11(9-20)16-17-19/h3,6,8,10,20H,1-2,4-5,7,9H2
• InChIKey: LIEVDERFTRCSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(3-chloro-2-thienyl)carbonyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4197528
• LogD (pH = 7.4): 1.4197537
• Log P: 1.4197539
• 摩尔折射率: 96.5176 cm^3
• 极化性: 32.100395 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.06
• LOG S: -3.05
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4