4-methanesulfonyl-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 547828
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(CN3CCCCC3)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C18H28N4O3S/c1-26(24,25)22-13-11-21(12-14-22)18(23)19-17-8-4-3-7-16(17)15-20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,19,23)
• InChIKey: VEFRWHSIILMTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-methanesulfonyl-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(methylsulfonyl)-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.945594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1120403
• LogD (pH = 7.4): -0.34779072
• Log P: 0.6855784
• 摩尔折射率: 103.9981 cm^3
• 极化性: 40.156128 Å^3
• 极化表面积: 72.96 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: 0.84
• LOG S: -2.69
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3