N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 413654
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24N4O3/c28-23(17-3-6-20(7-4-17)27-11-9-24-16-27)26-10-1-2-19(15-26)25-18-5-8-21-22(14-18)30-13-12-29-21/h3-9,11,14,16,19,25H,1-2,10,12-13,15H2
• InChIKey: LCWLUDXSTDODDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(imidazol-1-yl)benzoyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6390346
• LogD (pH = 7.4): 2.252375
• Log P: 2.2875988
• 摩尔折射率: 125.3296 cm^3
• 极化性: 43.766502 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.36
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4