dimethyl(2-{2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 777023
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(C2CN(C(=O)c3cc4nc([nH]c4cc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C21H28N6O/c1-15-23-18-7-6-16(13-19(18)24-15)21(28)27-9-4-5-17(14-27)20-22-8-10-26(20)12-11-25(2)3/h6-8,10,13,17H,4-5,9,11-12,14H2,1-3H3,(H,23,24)
• InChIKey: GETKRENWWGXDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.204039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4137301
• LogD (pH = 7.4): -0.18137796
• Log P: 1.3530861
• 摩尔折射率: 110.2345 cm^3
• 极化性: 42.94093 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.14
• LOG S: -3.4
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5