N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 392252
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C23H33N5O4/c1-31-20-9-8-19(21(13-20)32-2)14-25-22(29)10-7-18-5-3-11-27(15-18)23(30)6-4-12-28-17-24-16-26-28/h8-9,13,16-18H,3-7,10-12,14-15H2,1-2H3,(H,25,29)
• InChIKey: RJDYQMCUARKBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.38351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9685061
• LogD (pH = 7.4): 0.96874845
• Log P: 0.96875155
• 摩尔折射率: 133.029 cm^3
• 极化性: 46.544754 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.7
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9