N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 826891
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3Oc4c(OC3)cccc4)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C29H32N2O5/c1-20-23(14-17-34-20)28(32)30(2)24(18-21-8-4-3-5-9-21)22-12-15-31(16-13-22)29(33)27-19-35-25-10-6-7-11-26(25)36-27/h3-11,14,17,22,24,27H,12-13,15-16,18-19H2,1-2H3
• InChIKey: INQUAWSXFHSBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.689603
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7979112
• LogD (pH = 7.4): 3.797909
• Log P: 3.7979114
• 摩尔折射率: 136.3726 cm^3
• 极化性: 52.353504 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.59
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6