4-[(1S,2S)-2-hydroxycyclohexyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 787657
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H27N3O2S/c1-24-15-8-6-14(7-9-15)19-18(23)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22/h6-9,16-17,22H,2-5,10-13H2,1H3,(H,19,23)/t16-,17-/m0/s1
• InChIKey: VFBQYFKJECGHAQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(1S*,2S*)-2-hydroxycyclohexyl]-N-[4-(methylthio)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.422959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27191323
• LogD (pH = 7.4): 1.996756
• Log P: 2.5244665
• 摩尔折射率: 100.5758 cm^3
• 极化性: 38.488567 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3