N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 331693
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H28N2O6/c1-15-21(30-13-10-27-15)22(26)24-8-6-16(7-9-24)2-5-20(25)23-17-3-4-18-19(14-17)29-12-11-28-18/h3-4,14,16H,2,5-13H2,1H3,(H,23,25)
• InChIKey: IWVIEEWSHACSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8444707
• LogD (pH = 7.4): 0.84447104
• Log P: 0.8444711
• 摩尔折射率: 112.9973 cm^3
• 极化性: 42.569202 Å^3
• 极化表面积: 86.33 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.18
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5