1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 383115
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(N1CC(c2n(ccn2)C)CCC1)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H26FN3O2/c1-24-12-10-23-19(24)16-3-2-11-25(15-16)20(26)21(8-13-27-14-9-21)17-4-6-18(22)7-5-17/h4-7,10,12,16H,2-3,8-9,11,13-15H2,1H3
• InChIKey: QVOBPRSASCDMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.642086
• LogD (pH = 7.4): 2.2936854
• Log P: 2.3244703
• 摩尔折射率: 101.7568 cm^3
• 极化性: 38.868492 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3