N-(5-chloro-2-methoxyphenyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 763890
• 分子式: C22H29ClN2O4
• 平均质量: 420.92966
• 单一同位素质量: 420.1815851
• SMILES: c1(NC(=O)CCC2CN(Cc3oc(cc3)COC)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H29ClN2O4/c1-27-15-19-8-7-18(29-19)14-25-11-3-4-16(13-25)5-10-22(26)24-20-12-17(23)6-9-21(20)28-2/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: FHXWXKXTXSXOJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69628364
• LogD (pH = 7.4): 2.4665444
• Log P: 3.435577
• 摩尔折射率: 115.4625 cm^3
• 极化性: 44.124687 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.43
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7