N-cyclopropyl-3-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 365056
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C23H28N2O4/c1-28-19-7-3-17(4-8-19)20-9-10-21(29-20)23(27)25-14-12-16(13-15-25)2-11-22(26)24-18-5-6-18/h3-4,7-10,16,18H,2,5-6,11-15H2,1H3,(H,24,26)
• InChIKey: ZFZVPSNMWQNNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[5-(4-methoxyphenyl)-2-furoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.19613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3296187
• LogD (pH = 7.4): 2.329619
• Log P: 2.329619
• 摩尔折射率: 110.2857 cm^3
• 极化性: 43.506638 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.39
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6