3-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 592147
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(Cc2ccc(Cl)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN2O2/c1-16-4-10-20(26-16)13-23-21(25)11-7-17-3-2-12-24(14-17)15-18-5-8-19(22)9-6-18/h4-6,8-10,17H,2-3,7,11-15H2,1H3,(H,23,25)
• InChIKey: NSXNENILHXSPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(4-chlorobenzyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.0088215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0732679
• LogD (pH = 7.4): 2.8473847
• Log P: 3.7039363
• 摩尔折射率: 105.7586 cm^3
• 极化性: 40.82928 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: 4.33
• LOG S: -4.69
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7