{4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 769690
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-23-18(13-25)21-22-19(23)14-7-10-24(11-8-14)12-15-6-9-20-17-5-3-2-4-16(15)17/h2-6,9,14,25H,7-8,10-13H2,1H3
• InChIKey: BKELGXDDOAQJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methanol
• 别名: {4-methyl-5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.833874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2838838
• LogD (pH = 7.4): -0.6864466
• Log P: 0.9156352
• 摩尔折射率: 98.9695 cm^3
• 极化性: 38.463573 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.28
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4