N-[2-(butan-2-yloxy)phenyl]-4-(2-methanesulfonylethyl)piperazine-1-carboxamide

• ChemBase编号: 554566
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: C(=O)(N1CCN(CCS(=O)(=O)C)CC1)Nc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1NC(=O)N1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-4-15(2)25-17-8-6-5-7-16(17)19-18(22)21-11-9-20(10-12-21)13-14-26(3,23)24/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)
• InChIKey: FTBKYKOUKRNCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(butan-2-yloxy)phenyl]-4-(2-methanesulfonylethyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methanesulfonylethyl)-N-[2-(sec-butoxy)phenyl]piperazine-1-carboxamide
• 别名: N-(2-sec-butoxyphenyl)-4-[2-(methylsulfonyl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.861923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87372273
• LogD (pH = 7.4): 0.9881224
• Log P: 0.989809
• 摩尔折射率: 103.6632 cm^3
• 极化性: 40.43331 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7