(1-methyl-1H-imidazol-2-yl)({1-[(2,6,8-trimethylquinolin-4-yl)methyl]piperidin-4-yl})methanol

• ChemBase编号: 547383
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c3c(nc(c2)C)c(cc(c3)C)C)CC1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CN1CCC(CC1)C(c1nccn1C)O)cc(n2)C
• InChI: InChI=1S/C23H30N4O/c1-15-11-16(2)21-20(12-15)19(13-17(3)25-21)14-27-8-5-18(6-9-27)22(28)23-24-7-10-26(23)4/h7,10-13,18,22,28H,5-6,8-9,14H2,1-4H3
• InChIKey: REQFNAZIQZCDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[(2,6,8-trimethylquinolin-4-yl)methyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[(2,6,8-trimethylquinolin-4-yl)methyl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2,6,8-trimethyl-4-quinolinyl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3178717
• LogD (pH = 7.4): 1.581327
• Log P: 3.1239724
• 摩尔折射率: 113.2746 cm^3
• 极化性: 44.739243 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.62
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4