4-(1-{1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}azetidin-3-yl)morpholine

• ChemBase编号: 634732
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: N1(CC(N2CCOCC2)C1)C1CCN(c2ccc(c3cc(F)ccc3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C24H30FN3O/c25-21-3-1-2-20(16-21)19-4-6-22(7-5-19)26-10-8-23(9-11-26)28-17-24(18-28)27-12-14-29-15-13-27/h1-7,16,23-24H,8-15,17-18H2
• InChIKey: MFVYRYPPQAUMEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90295035
• LogD (pH = 7.4): 2.6816413
• Log P: 3.5864093
• 摩尔折射率: 116.0851 cm^3
• 极化性: 45.73363 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.78
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4