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

• ChemBase编号: 855880
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nnn(c1)CC1CCN(Cc2nc[nH]c2)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)CC1CCN(CC1)Cc1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c26-19(16-4-2-1-3-5-16)18-13-25(23-22-18)11-15-6-8-24(9-7-15)12-17-10-20-14-21-17/h1-5,10,13-15,19,26H,6-9,11-12H2,(H,20,21)
• InChIKey: RIRVPEOWSSAOKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.565882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53404474
• LogD (pH = 7.4): 1.0034473
• Log P: 1.4456635
• 摩尔折射率: 111.2843 cm^3
• 极化性: 38.31975 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.13
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6