(1s,4s)-4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 527851
• 分子式: C16H20FNO3
• 平均质量: 293.3333032
• 单一同位素质量: 293.14272173
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO3/c17-12-3-7-14(8-4-12)21-15-9-18(10-15)16(20)11-1-5-13(19)6-2-11/h3-4,7-8,11,13,15,19H,1-2,5-6,9-10H2/t11-,13+
• InChIKey: YZFNSTQTSQKHLH-BJHJDKERSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[3-(4-fluorophenoxy)azetidin-1-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8188407
• LogD (pH = 7.4): 1.8188411
• Log P: 1.8188412
• 摩尔折射率: 75.6008 cm^3
• 极化性: 29.499186 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.49
• LOG S: -2.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3