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

• ChemBase编号: 535870
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc3c(cc2CO)ccc(c3)C)CCC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)26-10-8-23-21(26)18-5-4-9-25(13-18)22-19(14-27)12-17-7-6-16(3)11-20(17)24-22/h6-8,10-12,15,18,27H,4-5,9,13-14H2,1-3H3
• InChIKey: XLMRNAZFFNSKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinolin-3-yl)methanol
• IUPAC传统名: {2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-7-methylquinolin-3-yl}methanol
• 别名: {2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-7-methyl-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.6793995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6264179
• LogD (pH = 7.4): 3.8892484
• Log P: 4.0067368
• 摩尔折射率: 109.6803 cm^3
• 极化性: 42.569447 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4