N-[4-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)phenyl]acetamide

• ChemBase编号: 609745
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: s1c(ccc1C)CN(Cc1ccc(NC(=O)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C21H23N3OS/c1-16-3-8-21(26-16)15-24(14-19-9-11-22-12-10-19)13-18-4-6-20(7-5-18)23-17(2)25/h3-12H,13-15H2,1-2H3,(H,23,25)
• InChIKey: TZGKGZKMYQQDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)phenyl]acetamide
• 别名: N-(4-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4022896
• LogD (pH = 7.4): 3.1741734
• Log P: 3.942369
• 摩尔折射率: 108.4782 cm^3
• 极化性: 40.954437 Å^3
• 极化表面积: 45.23 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: 3.08
• LOG S: -3.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7