1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)piperazine

• ChemBase编号: 382519
• 分子式: C18H24F2N4O3
• 平均质量: 382.4049664
• 单一同位素质量: 382.18164709
• SMILES: C1(Oc2c(CN3CC(C(=O)N4CCN(CC4)C)NCC3)cccc2O1)(F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)C1NCCN(C1)Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C18H24F2N4O3/c1-22-7-9-24(10-8-22)17(25)14-12-23(6-5-21-14)11-13-3-2-4-15-16(13)27-18(19,20)26-15/h2-4,14,21H,5-12H2,1H3
• InChIKey: GWBGFVZKCSESIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)piperazine
• IUPAC传统名: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)piperazine
• 别名: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8957868
• LogD (pH = 7.4): 0.91786814
• Log P: 1.5721608
• 摩尔折射率: 92.6885 cm^3
• 极化性: 36.894897 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.81
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3