N-benzyl-1-[4-(1H-imidazol-1-yl)benzoyl]-N-methylpiperidin-3-amine

• ChemBase编号: 530831
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc(cc1)n1cncc1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-25(16-19-6-3-2-4-7-19)22-8-5-14-26(17-22)23(28)20-9-11-21(12-10-20)27-15-13-24-18-27/h2-4,6-7,9-13,15,18,22H,5,8,14,16-17H2,1H3
• InChIKey: AXVCUTOTWFYWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[4-(1H-imidazol-1-yl)benzoyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-[4-(imidazol-1-yl)benzoyl]-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-[4-(1H-imidazol-1-yl)benzoyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2866259
• LogD (pH = 7.4): 1.8484582
• Log P: 3.243085
• 摩尔折射率: 122.7211 cm^3
• 极化性: 43.55411 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5