N-(3-chloro-4-methoxyphenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 499471
• 分子式: C21H25ClN2O4
• 平均质量: 404.8872
• 单一同位素质量: 404.15028497
• SMILES: C(=O)(c1c(cco1)C)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C21H25ClN2O4/c1-14-9-11-28-20(14)21(26)24-10-3-4-15(13-24)5-8-19(25)23-16-6-7-18(27-2)17(22)12-16/h6-7,9,11-12,15H,3-5,8,10,13H2,1-2H3,(H,23,25)
• InChIKey: FNGUWTFDLXUVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-methyl-2-furoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5098162
• LogD (pH = 7.4): 3.5098162
• Log P: 3.5098162
• 摩尔折射率: 109.3882 cm^3
• 极化性: 41.050144 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.73
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5