(1-methyl-1H-imidazol-2-yl)[1-(3-{[(4-methylphenyl)methyl]amino}benzoyl)piperidin-4-yl]methanol

• ChemBase编号: 650685
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cc(NCc3ccc(cc3)C)ccc2)CC1)O
• Canonical SMILES: Cc1ccc(cc1)CNc1cccc(c1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C25H30N4O2/c1-18-6-8-19(9-7-18)17-27-22-5-3-4-21(16-22)25(31)29-13-10-20(11-14-29)23(30)24-26-12-15-28(24)2/h3-9,12,15-16,20,23,27,30H,10-11,13-14,17H2,1-2H3
• InChIKey: TWWWZQOPYLPWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(3-{[(4-methylphenyl)methyl]amino}benzoyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(3-{[(4-methylphenyl)methyl]amino}benzoyl)piperidin-4-yl]methanol
• 别名: (1-{3-[(4-methylbenzyl)amino]benzoyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5106673
• LogD (pH = 7.4): 2.8673208
• Log P: 2.8753731
• 摩尔折射率: 124.8561 cm^3
• 极化性: 46.603218 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.81
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6