2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 593390
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(NC(c1ccc(cc1)C)c1ccncc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C21H28N4O/c1-17-4-6-18(7-5-17)21(19-8-10-22-11-9-19)23-20(26)16-25-13-3-12-24(2)14-15-25/h4-11,21H,3,12-16H2,1-2H3,(H,23,26)
• InChIKey: ODTFZXOYHBQNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.128371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2866174
• LogD (pH = 7.4): 0.5538434
• Log P: 1.7964278
• 摩尔折射率: 105.4868 cm^3
• 极化性: 40.902378 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.93
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5