1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethan-1-one

• ChemBase编号: 437140
• 分子式: C26H28FN5O4
• 平均质量: 493.5300232
• 单一同位素质量: 493.21253262
• SMILES: N1(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H28FN5O4/c1-30(15-19-2-5-21(27)6-3-19)24-8-9-25(29-28-24)34-17-26(33)32-12-10-31(11-13-32)16-20-4-7-22-23(14-20)36-18-35-22/h2-9,14H,10-13,15-18H2,1H3
• InChIKey: YYQABBYIIILLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethanone
• 别名: 6-{2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethoxy}-N-(4-fluorobenzyl)-N-methyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.501535
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.336506
• LogD (pH = 7.4): 3.0703056
• Log P: 3.0954852
• 摩尔折射率: 134.242 cm^3
• 极化性: 50.296307 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.0
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8