3-(1H-1,3-benzodiazol-1-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 376662
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-17-9-10-19(14-18(17)2)25-20-6-5-12-26(15-20)23(28)11-13-27-16-24-21-7-3-4-8-22(21)27/h3-4,7-10,14,16,20,25H,5-6,11-13,15H2,1-2H3
• InChIKey: JFHLJMPFFOXDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1H-benzimidazol-1-yl)propanoyl]-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1527
• LogD (pH = 7.4): 3.5969522
• Log P: 3.6054919
• 摩尔折射率: 113.8412 cm^3
• 极化性: 44.150425 Å^3
• 极化表面积: 50.16 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: 4.28
• LOG S: -5.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5