4-[(4-methanesulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 833560
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)NCc3ncccc3)NCC2)cc1)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1)S(=O)(=O)C)NCc1ccccn1
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)17-7-5-15(6-8-17)13-23-11-10-21-18(14-23)19(24)22-12-16-4-2-3-9-20-16/h2-9,18,21H,10-14H2,1H3,(H,22,24)
• InChIKey: GYFSTYMMEXVCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methanesulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(4-methanesulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[4-(methylsulfonyl)benzyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.120568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1361277
• LogD (pH = 7.4): -0.4716252
• Log P: -0.0860316
• 摩尔折射率: 103.842 cm^3
• 极化性: 41.42495 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.18
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6