N-[(2-chlorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 836361
• 分子式: C21H25ClN2O4
• 平均质量: 404.8872
• 单一同位素质量: 404.15028497
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O4/c1-27-20-11-9-18(28-20)21(26)24-12-4-5-15(14-24)8-10-19(25)23-13-16-6-2-3-7-17(16)22/h2-3,6-7,9,11,15H,4-5,8,10,12-14H2,1H3,(H,23,25)
• InChIKey: IYQRQGJQUDFTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(5-methoxy-2-furoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.339526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7925904
• LogD (pH = 7.4): 2.7925904
• Log P: 2.7925904
• 摩尔折射率: 106.6545 cm^3
• 极化性: 41.119385 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: 2.68
• LOG S: -5.23
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6