N-(5-chloro-2-methoxyphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 654494
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1c(noc1)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1nocn1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-25-16-6-5-14(19)9-15(16)21-18(24)7-4-13-3-2-8-23(10-13)11-17-20-12-26-22-17/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H,21,24)
• InChIKey: KOLNWLXTCOYKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]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): 1.9150717
• LogD (pH = 7.4): 2.7348702
• Log P: 2.7671163
• 摩尔折射率: 101.7538 cm^3
• 极化性: 38.04119 Å^3
• 极化表面积: 80.49 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: 2.46
• LOG S: -4.06
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7