3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase编号: 756206
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C1=CCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H28N2O4/c25-21(23-18-6-7-19-20(15-18)28-14-13-27-19)8-5-16-9-11-24(12-10-16)22(26)17-3-1-2-4-17/h3,6-7,15-16H,1-2,4-5,8-14H2,(H,23,25)
• InChIKey: WAIVXFLPWHCZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5900986
• LogD (pH = 7.4): 2.5901003
• Log P: 2.5901003
• 摩尔折射率: 108.5291 cm^3
• 极化性: 41.134712 Å^3
• 极化表面积: 67.87 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: 3.27
• LOG S: -5.47
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5