4-methyl-3-oxo-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)piperazine-1-carboxamide

• ChemBase编号: 538858
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(N1CC(=O)N(CC1)C)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: CN1CCN(CC1=O)C(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C19H22N4O2S/c1-22-11-12-23(14-18(22)24)19(25)21-16-5-7-17(8-6-16)26-13-9-15-4-2-3-10-20-15/h2-8,10H,9,11-14H2,1H3,(H,21,25)
• InChIKey: NBKQNDACCINKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)piperazine-1-carboxamide
• 别名: 4-methyl-3-oxo-N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3511461
• LogD (pH = 7.4): 1.6165112
• Log P: 1.6213552
• 摩尔折射率: 104.5633 cm^3
• 极化性: 39.538147 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5