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

• ChemBase编号: 865529
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-5-6-20(26-15)17-4-2-3-16(11-17)12-23-9-7-19(8-10-23)24-13-18(14-25)21-22-24/h2-6,11,13,19,25H,7-10,12,14H2,1H3
• InChIKey: LMTPOOGQJJNUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanol
• 别名: (1-{1-[3-(5-methyl-2-furyl)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.90203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93661076
• LogD (pH = 7.4): 0.801714
• Log P: 1.9926647
• 摩尔折射率: 112.3526 cm^3
• 极化性: 39.653656 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.51
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5