N-[4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl]acetamide

• ChemBase编号: 624608
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N(C(Cc1nccc(c1)C)C)(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C19H25N3O/c1-14-9-10-20-19(11-14)12-15(2)22(4)13-17-5-7-18(8-6-17)21-16(3)23/h5-11,15H,12-13H2,1-4H3,(H,21,23)
• InChIKey: JKXGHWRFCOILCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4195473
• LogD (pH = 7.4): 1.1031187
• Log P: 2.9076347
• 摩尔折射率: 95.5566 cm^3
• 极化性: 36.336716 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6