4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}-1,4-oxazepane

• ChemBase编号: 385202
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(c2cc(c3cc(F)ccc3)ccc2)CCC(N2CCCOCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)N1CCC(CC1)N1CCOCCC1
• InChI: InChI=1S/C22H27FN2O/c23-20-6-1-4-18(16-20)19-5-2-7-22(17-19)25-11-8-21(9-12-25)24-10-3-14-26-15-13-24/h1-2,4-7,16-17,21H,3,8-15H2
• InChIKey: MIHLBAXWUQYPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}-1,4-oxazepane
• IUPAC传统名: 4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}-1,4-oxazepane
• 别名: 4-[1-(3'-fluoro-3-biphenylyl)-4-piperidinyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46663693
• LogD (pH = 7.4): 2.001046
• Log P: 3.7394824
• 摩尔折射率: 105.2302 cm^3
• 极化性: 41.259556 Å^3
• 极化表面积: 15.71 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: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.44
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3