{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 560996
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c3ccn(c3ccc2)CC)CC1)O
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H28N4O/c1-3-25-13-9-18-17(5-4-6-19(18)25)15-24-11-7-16(8-12-24)20(26)21-22-10-14-23(21)2/h4-6,9-10,13-14,16,20,26H,3,7-8,11-12,15H2,1-2H3
• InChIKey: ZNYWYJSYOHHCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0028613
• LogD (pH = 7.4): 0.8228652
• Log P: 2.487351
• 摩尔折射率: 105.4112 cm^3
• 极化性: 41.635105 Å^3
• 极化表面积: 46.22 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.79
• 极化表面积: 46.22 Å^2
• 可自由旋转的化学键: 5