3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 727067
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-21-7-6-20-18(21)13-22-8-10-23(11-9-22)19(24)5-3-15-2-4-16-17(12-15)26-14-25-16/h2,4,6-7,12H,3,5,8-11,13-14H2,1H3
• InChIKey: VNANYZPSALUSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45703477
• LogD (pH = 7.4): 1.0476674
• Log P: 1.069171
• 摩尔折射率: 97.1903 cm^3
• 极化性: 37.71107 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: 1.83
• LOG S: -3.36
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5