4-methanesulfonyl-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 707012
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2ccc(CCc3ncccc3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)23-14-12-22(13-15-23)19(24)21-18-9-6-16(7-10-18)5-8-17-4-2-3-11-20-17/h2-4,6-7,9-11H,5,8,12-15H2,1H3,(H,21,24)
• InChIKey: DKULAVIFHWLUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-methanesulfonyl-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-1-carboxamide
• 别名: 4-(methylsulfonyl)-N-[4-(2-pyridin-2-ylethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7588892
• LogD (pH = 7.4): 1.0800513
• Log P: 1.0864217
• 摩尔折射率: 105.0709 cm^3
• 极化性: 40.53719 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.29
• LOG S: -1.83
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4