N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 729182
• 分子式: C20H25ClN4O4
• 平均质量: 420.8899
• 单一同位素质量: 420.15643298
• SMILES: c1(CC(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)nonc1C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)Cc1nonc1C)Cl
• InChI: InChI=1S/C20H25ClN4O4/c1-13-16(24-29-23-13)11-20(27)25-9-3-4-14(12-25)5-8-19(26)22-17-10-15(21)6-7-18(17)28-2/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: BNZHDJYMOYHFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0223792
• LogD (pH = 7.4): 2.0223742
• Log P: 2.0223792
• 摩尔折射率: 110.5976 cm^3
• 极化性: 41.380024 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.53
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6