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

• ChemBase编号: 780072
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cc1cscc1
• InChI: InChI=1S/C17H21N3OS/c1-14-12-18-5-3-16(14)19-6-2-7-20(9-8-19)17(21)11-15-4-10-22-13-15/h3-5,10,12-13H,2,6-9,11H2,1H3
• InChIKey: HKTCKHBLDITLKY-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 1-(3-methyl-4-pyridinyl)-4-(3-thienylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1413283
• LogD (pH = 7.4): 1.2015266
• Log P: 2.1257942
• 摩尔折射率: 90.3853 cm^3
• 极化性: 33.944363 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: 2.24
• LOG S: -3.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3