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

• ChemBase编号: 455232
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Cc1cnccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-15-12-17(5-7-20-15)21-8-3-9-22(11-10-21)18(23)13-16-4-2-6-19-14-16/h2,4-7,12,14H,3,8-11,13H2,1H3
• InChIKey: YOAOFHBOKFMCBR-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]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 1-(2-methyl-4-pyridinyl)-4-(3-pyridinylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78334206
• LogD (pH = 7.4): -0.5085077
• Log P: 0.7456285
• 摩尔折射率: 90.6729 cm^3
• 极化性: 34.39234 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3