2-(2-chlorophenoxy)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 345189
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)COc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O4/c22-17-5-1-2-6-18(17)28-14-21(25)24-9-3-4-16(13-24)23-15-7-8-19-20(12-15)27-11-10-26-19/h1-2,5-8,12,16,23H,3-4,9-11,13-14H2
• InChIKey: HHQRYPZVIJBNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
• 别名: 1-[(2-chlorophenoxy)acetyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.569777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6284018
• LogD (pH = 7.4): 2.7887254
• Log P: 2.791208
• 摩尔折射率: 107.4776 cm^3
• 极化性: 41.334957 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.62
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5