N-[4-({[1-(pyridin-4-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 779001
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(NC(Cc1ccncc1)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(Cc1ccncc1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-4-19(24)23-18-7-5-16(6-8-18)14-20(25)22-15(2)13-17-9-11-21-12-10-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: FMXZRJVVXJZTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(pyridin-4-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[1-(pyridin-4-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-(4-{2-[(1-methyl-2-pyridin-4-ylethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.148703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.506374
• LogD (pH = 7.4): 2.6208446
• Log P: 2.6225793
• 摩尔折射率: 99.8049 cm^3
• 极化性: 37.997375 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.81
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8