1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 859026
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: N1(C(=O)CSC)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C14H21N3OS/c1-12-10-15-5-4-13(12)16-6-3-7-17(9-8-16)14(18)11-19-2/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: AYZXHWHYKGTNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 1-(3-methyl-4-pyridinyl)-4-[(methylthio)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14012122
• LogD (pH = 7.4): 0.20031956
• Log P: 1.1245869
• 摩尔折射率: 81.0378 cm^3
• 极化性: 30.604755 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: 1.5
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3