4-{[4-({1-[4-(4-fluorophenyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}morpholine

• ChemBase编号: 330908
• 分子式: C30H33FN2O3
• 平均质量: 488.5930232
• 单一同位素质量: 488.24752115
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)F)cc2)CC(COc2ccc(CN3CCOCC3)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C30H33FN2O3/c31-28-11-9-26(10-12-28)25-5-7-27(8-6-25)30(34)33-15-1-2-24(21-33)22-36-29-13-3-23(4-14-29)20-32-16-18-35-19-17-32/h3-14,24H,1-2,15-22H2
• InChIKey: RMUHQHGJPIWMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-({1-[4-(4-fluorophenyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[4-({1-[4-(4-fluorophenyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}morpholine
• 别名: 4-[4-({1-[(4'-fluoro-4-biphenylyl)carbonyl]-3-piperidinyl}methoxy)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7031276
• LogD (pH = 7.4): 4.8574915
• Log P: 4.9384303
• 摩尔折射率: 140.603 cm^3
• 极化性: 55.043518 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7