(1s,4s)-4-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]cyclohexan-1-amine

• ChemBase编号: 834607
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1(n(ccn1)[C@@H]1CC[C@H](N)CC1)c1c(c(c(cc1)C)F)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1ccnc1c1ccc(c(c1C)F)C
• InChI: InChI=1S/C17H22FN3/c1-11-3-8-15(12(2)16(11)18)17-20-9-10-21(17)14-6-4-13(19)5-7-14/h3,8-10,13-14H,4-7,19H2,1-2H3/t13-,14+
• InChIKey: ZXERQHSOPVUQLS-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-[2-(3-fluoro-2,4-dimethylphenyl)imidazol-1-yl]cyclohexan-1-amine
• 别名: cis-4-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.02806526
• LogD (pH = 7.4): 0.81728834
• Log P: 3.578437
• 摩尔折射率: 93.6511 cm^3
• 极化性: 32.35389 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.92
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2