1-(2-methylpyridin-4-yl)-4-[4-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 514070
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-18-17-21(9-10-23-18)25-13-4-14-26(16-15-25)22(27)19-5-7-20(8-6-19)24-11-2-3-12-24/h5-10,17H,2-4,11-16H2,1H3
• InChIKey: DPDBDWCQGWNFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[4-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[4-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[4-(1-pyrrolidinyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0434555
• LogD (pH = 7.4): 1.2439171
• Log P: 2.4969769
• 摩尔折射率: 110.748 cm^3
• 极化性: 41.011242 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3