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

• ChemBase编号: 605167
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H27N3O3/c25-19-5-2-1-4-18(19)23-11-13-24(14-12-23)21(26)22-17-9-7-16(8-10-17)20-6-3-15-27-20/h3,6-10,15,18-19,25H,1-2,4-5,11-14H2,(H,22,26)/t18-,19-/m0/s1
• InChIKey: BVRPVIUMJBHQFS-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.025133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36247414
• LogD (pH = 7.4): 2.0844347
• Log P: 2.6037214
• 摩尔折射率: 105.344 cm^3
• 极化性: 41.41937 Å^3
• 极化表面积: 68.95 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.27
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3