N-cyclopropyl-1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperazine-2-carboxamide

• ChemBase编号: 840887
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CSc1c(C)cccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CSc1ccccc1C)NC1CC1
• InChI: InChI=1S/C17H23N3O2S/c1-12-4-2-3-5-15(12)23-11-16(21)20-9-8-18-10-14(20)17(22)19-13-6-7-13/h2-5,13-14,18H,6-11H2,1H3,(H,19,22)
• InChIKey: GOHJOCTWGISWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[(2-methylphenyl)thio]acetyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.25365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6145286
• LogD (pH = 7.4): 0.79159033
• Log P: 0.9582525
• 摩尔折射率: 92.2213 cm^3
• 极化性: 36.0426 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.66
• LOG S: -3.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5