N,N-dimethyl-3-{[3-(pyrimidin-4-yl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 416010
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N1CC(c2ncncc2)CCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCC(C1)c1ccncn1)C
• InChI: InChI=1S/C18H22N4O3S/c1-21(2)18(23)14-5-3-7-16(11-14)26(24,25)22-10-4-6-15(12-22)17-8-9-19-13-20-17/h3,5,7-9,11,13,15H,4,6,10,12H2,1-2H3
• InChIKey: VFKZLAMKZZTKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[3-(pyrimidin-4-yl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-[3-(pyrimidin-4-yl)piperidin-1-ylsulfonyl]benzamide
• 别名: N,N-dimethyl-3-[(3-pyrimidin-4-ylpiperidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95806366
• LogD (pH = 7.4): 0.95809025
• Log P: 0.9580906
• 摩尔折射率: 99.7791 cm^3
• 极化性: 38.432312 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.27
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3