1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 365040
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H26FN3O2/c22-19-5-3-18(4-6-19)21(7-12-27-13-8-21)20(26)25-10-1-2-17(15-25)14-24-11-9-23-16-24/h3-6,9,11,16-17H,1-2,7-8,10,12-15H2
• InChIKey: PYWNMQVTLAESNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.0878358
• 摩尔折射率: 101.9141 cm^3
• 极化性: 38.94798 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5552461
• LogD (pH = 7.4): 2.0194578

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0