N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 766607
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-11-17(26-3)7-8-18(14)22-19(25)9-6-16-5-4-10-24(12-16)13-20-21-15(2)23-27-20/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: ARZQREKSJFHOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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): 1.3423375
• LogD (pH = 7.4): 2.7671597
• Log P: 2.9406013
• 摩尔折射率: 106.4309 cm^3
• 极化性: 39.65797 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: 2.48
• LOG S: -4.03
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7