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

• ChemBase编号: 356757
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(onc1C)C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C22H31N3O3/c1-15-12-19(27-4)8-9-21(15)23-22(26)10-7-18-6-5-11-25(13-18)14-20-16(2)24-28-17(20)3/h8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: XREWWVYOZPYTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(3,5-dimethylisoxazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34118864
• LogD (pH = 7.4): 2.0985675
• Log P: 3.184406
• 摩尔折射率: 113.0466 cm^3
• 极化性: 42.27933 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.57
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7