1-(3-methylpyridin-4-yl)-4-(1-phenylcyclopropanecarbonyl)-1,4-diazepane

• ChemBase编号: 716438
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C1(C(=O)N2CCN(c3c(cncc3)C)CCC2)(CC1)c1ccccc1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-17-16-22-11-8-19(17)23-12-5-13-24(15-14-23)20(25)21(9-10-21)18-6-3-2-4-7-18/h2-4,6-8,11,16H,5,9-10,12-15H2,1H3
• InChIKey: CCKYSLGNWJSKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(1-phenylcyclopropanecarbonyl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(1-phenylcyclopropanecarbonyl)-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-[(1-phenylcyclopropyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.996161
• LogD (pH = 7.4): 2.0563595
• Log P: 2.9806268
• 摩尔折射率: 100.5528 cm^3
• 极化性: 38.25288 Å^3
• 极化表面积: 36.44 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: 2.84
• LOG S: -4.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3