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

• ChemBase编号: 618473
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nnc(o1)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C21H30N4O3/c1-4-20-23-24-21(28-20)14-25-11-5-6-16(13-25)7-10-19(26)22-18-9-8-17(27-3)12-15(18)2/h8-9,12,16H,4-7,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: HMRZCBATRFFVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)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): 0.774151
• LogD (pH = 7.4): 2.1950154
• Log P: 2.3671358
• 摩尔折射率: 111.1836 cm^3
• 极化性: 41.495533 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8