3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 364762
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(CC(=O)NCc1ccncc1)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ccncc1
• InChI: InChI=1S/C22H22N2O2/c1-26-20-9-7-19(8-10-20)21(18-5-3-2-4-6-18)15-22(25)24-16-17-11-13-23-14-12-17/h2-14,21H,15-16H2,1H3,(H,24,25)
• InChIKey: HMWDZAKWRBCCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(4-methoxyphenyl)-3-phenyl-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.338041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1325614
• LogD (pH = 7.4): 3.2406278
• Log P: 3.2422488
• 摩尔折射率: 102.248 cm^3
• 极化性: 39.719883 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.73
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6