3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide

• ChemBase编号: 388604
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: c1(oc(cc1)CN1CC(CCC(=O)NC2CC2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O2/c23-20-6-2-1-5-19(20)21-11-10-18(27-21)15-25-13-3-4-16(14-25)7-12-22(26)24-17-8-9-17/h1-2,5-6,10-11,16-17H,3-4,7-9,12-15H2,(H,24,26)
• InChIKey: SIMXOCUIXKFXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• IUPAC传统名: 3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• 别名: 3-(1-{[5-(2-chlorophenyl)-2-furyl]methyl}-3-piperidinyl)-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.535855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71181977
• LogD (pH = 7.4): 2.379438
• Log P: 3.8126929
• 摩尔折射率: 108.2212 cm^3
• 极化性: 43.39662 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.0
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7