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

• ChemBase编号: 390830
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24N4O3/c28-23(19-6-2-1-5-18(19)22-24-9-10-25-22)27-11-3-4-17(15-27)26-16-7-8-20-21(14-16)30-13-12-29-20/h1-2,5-10,14,17,26H,3-4,11-13,15H2,(H,24,25)
• InChIKey: RHTDVDHNLFJGBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6919287
• LogD (pH = 7.4): 2.4091203
• Log P: 2.4307346
• 摩尔折射率: 125.4376 cm^3
• 极化性: 43.764652 Å^3
• 极化表面积: 79.48 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -5.02
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4