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

• ChemBase编号: 465533
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc(nn1C)C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1nc(nn1C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-12-18(28-4)8-9-19(15)23-21(27)10-7-17-6-5-11-26(13-17)14-20-22-16(2)24-25(20)3/h8-9,12,17H,5-7,10-11,13-14H2,1-4H3,(H,23,27)
• InChIKey: UWMHYVZXGCBMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): 1.3599421
• LogD (pH = 7.4): 2.68887
• Log P: 2.820121
• 摩尔折射率: 123.8923 cm^3
• 极化性: 42.22309 Å^3
• 极化表面积: 72.28 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: 2.35
• LOG S: -4.02
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7