N-(3-chloro-4-fluorophenyl)-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 507186
• 分子式: C21H24ClFN2O4
• 平均质量: 422.8776632
• 单一同位素质量: 422.14086316
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(c(cc2)F)Cl)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H24ClFN2O4/c1-28-13-16-4-6-19(29-16)21(27)25-10-8-14(9-11-25)2-7-20(26)24-15-3-5-18(23)17(22)12-15/h3-6,12,14H,2,7-11,13H2,1H3,(H,24,26)
• InChIKey: RZLPMFFYOVJEHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.014592
• LogD (pH = 7.4): 3.014592
• Log P: 3.014592
• 摩尔折射率: 109.6218 cm^3
• 极化性: 40.881336 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: 2.94
• LOG S: -6.24
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6