1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 465383
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)CCCc2sccc2)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H25N3OS/c1-16-15-17(8-9-20-16)21-10-4-11-22(13-12-21)19(23)7-2-5-18-6-3-14-24-18/h3,6,8-9,14-15H,2,4-5,7,10-13H2,1H3
• InChIKey: DFDWWHQQIHSVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 1-(2-methyl-4-pyridinyl)-4-[4-(2-thienyl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3173829
• LogD (pH = 7.4): 1.5123303
• Log P: 2.7653196
• 摩尔折射率: 99.0757 cm^3
• 极化性: 37.62684 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5