(1-{1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 607121
• 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(Cc2cc3c(cc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1CCC(CC1)n1nnc(c1)CO
• InChI: InChI=1S/C20H24N4O2/c1-26-20-5-4-16-10-15(2-3-17(16)11-20)12-23-8-6-19(7-9-23)24-13-18(14-25)21-22-24/h2-5,10-11,13,19,25H,6-9,12,14H2,1H3
• InChIKey: YDDDNKOYYPCYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{1-[(6-methoxy-2-naphthyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1646421
• LogD (pH = 7.4): 0.5135567
• Log P: 1.9174368
• 摩尔折射率: 112.5892 cm^3
• 极化性: 40.098038 Å^3
• 极化表面积: 63.41 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: 1.37
• LOG S: -1.93
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5