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

• ChemBase编号: 757121
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1nc(cn1CC1CN(Cc2ccc(n3cncc3)cc2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H24N6O/c26-14-18-13-25(22-21-18)12-17-2-1-8-23(11-17)10-16-3-5-19(6-4-16)24-9-7-20-15-24/h3-7,9,13,15,17,26H,1-2,8,10-12,14H2
• InChIKey: IQMFUDUFIIFPFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.371722
• LogD (pH = 7.4): -0.41672212
• Log P: 1.3509533
• 摩尔折射率: 122.3434 cm^3
• 极化性: 38.999077 Å^3
• 极化表面积: 72.0 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: 1
• Log P: 0.64
• LOG S: -1.3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6