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

• ChemBase编号: 519415
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n(cc(n1)CN1CCC(C(c2n(ccn2)C)O)CC1)c1ccccc1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-23-12-9-20-19(23)18(26)15-7-10-24(11-8-15)13-16-14-25(22-21-16)17-5-3-2-4-6-17/h2-6,9,12,14-15,18,26H,7-8,10-11,13H2,1H3
• InChIKey: IWCBFFXNXARNBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3429155E-4
• LogD (pH = 7.4): 1.4869617
• Log P: 1.5945194
• 摩尔折射率: 100.8759 cm^3
• 极化性: 38.997246 Å^3
• 极化表面积: 72.0 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: 1.11
• LOG S: -1.71
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5