1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 823993
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2ccncc2)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)C)CCc1ccncc1
• InChI: InChI=1S/C14H21N3O3S/c1-21(19,20)17-10-2-9-16(11-12-17)14(18)4-3-13-5-7-15-8-6-13/h5-8H,2-4,9-12H2,1H3
• InChIKey: CAYRSCFDWHJMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(methylsulfonyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0092534
• LogD (pH = 7.4): -0.8944287
• Log P: -0.8926877
• 摩尔折射率: 80.213 cm^3
• 极化性: 31.834965 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 0.24
• LOG S: -1.69
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3