N-(2,4-dimethoxyphenyl)-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 377987
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)ncn[nH]1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C19H25N5O4/c1-27-14-4-5-15(16(11-14)28-2)22-17(25)6-3-13-7-9-24(10-8-13)19(26)18-20-12-21-23-18/h4-5,11-13H,3,6-10H2,1-2H3,(H,22,25)(H,20,21,23)
• InChIKey: PBFHOHGFPNUFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 6.1656475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0090588
• LogD (pH = 7.4): -0.015174976
• Log P: 1.0916877
• 摩尔折射率: 106.0302 cm^3
• 极化性: 39.008106 Å^3
• 极化表面积: 109.44 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: 2
• Log P: 0.05
• LOG S: -3.38
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 7