3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-7-ol

• ChemBase编号: 794156
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(ncc1)C)CC1CN(Cc2cc3c(nc2)cc(cc3)O)CCC1
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H24N4O/c1-15-21-6-8-24(15)14-16-3-2-7-23(12-16)13-17-9-18-4-5-19(25)10-20(18)22-11-17/h4-6,8-11,16,25H,2-3,7,12-14H2,1H3
• InChIKey: DITADBCFKMQAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-7-ol
• IUPAC传统名: 3-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)quinolin-7-ol
• 别名: 3-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)-7-quinolinol

理论计算性质

JChem

• Acid pKa: 8.537207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.620292
• LogD (pH = 7.4): 0.6350696
• Log P: 1.6068444
• 摩尔折射率: 99.0353 cm^3
• 极化性: 39.34848 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.68
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4