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

• ChemBase编号: 685791
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CC1OCCNC1
• InChI: InChI=1S/C17H26N4O2/c1-14-12-18-4-3-16(14)20-6-2-7-21(9-8-20)17(22)11-15-13-19-5-10-23-15/h3-4,12,15,19H,2,5-11,13H2,1H3
• InChIKey: PBUZMQULNFQGJP-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-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(morpholin-2-yl)ethanone
• 别名: 1-(3-methyl-4-pyridinyl)-4-(2-morpholinylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6534202
• LogD (pH = 7.4): -1.9043922
• Log P: 0.0977422
• 摩尔折射率: 90.136 cm^3
• 极化性: 34.56277 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3