(2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 696390
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H28N4O3/c1-23(2)11-12-24-10-7-22-20(24)16-5-8-25(9-6-16)21(26)17-3-4-18-19(15-17)28-14-13-27-18/h3-4,7,10,15-16H,5-6,8-9,11-14H2,1-2H3
• InChIKey: AIFNHLLEPQRKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1951478
• LogD (pH = 7.4): -0.2302134
• Log P: 1.3009882
• 摩尔折射率: 107.9947 cm^3
• 极化性: 41.175976 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.42
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5