4-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 656976
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1nc(cn1CC1(CCN(CC1)C)c1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCC(CC1)(Cn1nnc(c1)c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25-13-11-22(12-14-25,19-5-3-2-4-6-19)16-26-15-20(23-24-26)17-7-9-18(10-8-17)21(27)28/h2-10,15H,11-14,16H2,1H3,(H,27,28)
• InChIKey: NCGBQTIMINGLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC传统名: 4-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}benzoic acid
• 别名: 4-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8444905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97301024
• LogD (pH = 7.4): 0.9711657
• Log P: 0.9781053
• 摩尔折射率: 120.101 cm^3
• 极化性: 42.670265 Å^3
• 极化表面积: 71.25 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: 3.3
• LOG S: -4.76
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5