N-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 778222
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2c(cncc2)C)CCN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H26N4O/c1-16-14-21-9-8-20(16)24-11-3-10-23(12-13-24)15-18-4-6-19(7-5-18)22-17(2)25/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: MSHKGFPZQVOCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6870776
• LogD (pH = 7.4): 0.10499785
• Log P: 2.2463014
• 摩尔折射率: 103.762 cm^3
• 极化性: 38.65305 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.75
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4