1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 358094
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3c(cncc3)C)CCC2)cc1)C
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-16-14-20-9-8-19(16)22-11-3-10-21(12-13-22)15-17-4-6-18(7-5-17)25(2,23)24/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: OWUWNGXBNCHICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-[4-(methylsulfonyl)benzyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.063023
• LogD (pH = 7.4): 0.88546056
• Log P: 1.8488996
• 摩尔折射率: 102.9026 cm^3
• 极化性: 39.74287 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4