(1-methyl-1H-imidazol-2-yl)[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 791607
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2c3c(ncc2)ccc(c3)C)CC1)O
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H24N4O2/c1-14-3-4-18-17(13-14)16(5-8-22-18)21(27)25-10-6-15(7-11-25)19(26)20-23-9-12-24(20)2/h3-5,8-9,12-13,15,19,26H,6-7,10-11H2,1-2H3
• InChIKey: JRZVJBSCKPPCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(6-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4717261
• LogD (pH = 7.4): 1.8277323
• Log P: 1.8357766
• 摩尔折射率: 103.971 cm^3
• 极化性: 40.648163 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -4.89
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3