N-(4-methoxy-2-methylphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 722392
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C19H26N4O3/c1-14-10-16(25-2)6-7-17(14)21-19(24)8-5-15-4-3-9-23(11-15)12-18-20-13-26-22-18/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: OURCFHQETQCTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8506906
• LogD (pH = 7.4): 2.670494
• Log P: 2.7027352
• 摩尔折射率: 101.9902 cm^3
• 极化性: 37.898495 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: 2.22
• LOG S: -3.71
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7