1-{3-[(3-methoxypiperidin-1-yl)sulfonyl]benzoyl}-4-methylpiperazine

• ChemBase编号: 548928
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CC(OC)CCC1)c1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: COC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-19-9-11-20(12-10-19)18(22)15-5-3-7-17(13-15)26(23,24)21-8-4-6-16(14-21)25-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: YCVFANJMSPYFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-methoxypiperidin-1-yl)sulfonyl]benzoyl}-4-methylpiperazine
• IUPAC传统名: 1-[3-(3-methoxypiperidin-1-ylsulfonyl)benzoyl]-4-methylpiperazine
• 别名: 1-{3-[(3-methoxypiperidin-1-yl)sulfonyl]benzoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65857726
• LogD (pH = 7.4): 0.5068902
• Log P: 0.59032977
• 摩尔折射率: 101.1859 cm^3
• 极化性: 39.490154 Å^3
• 极化表面积: 70.16 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: 0.08
• LOG S: -3.36
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3