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

• ChemBase编号: 349985
• 分子式: C29H31FN2O3
• 平均质量: 474.5664432
• 单一同位素质量: 474.23187108
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCOCC3)ccc2)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C29H31FN2O3/c30-26-5-2-4-25(20-26)23-7-9-24(10-8-23)29(33)32-13-11-27(12-14-32)35-28-6-1-3-22(19-28)21-31-15-17-34-18-16-31/h1-10,19-20,27H,11-18,21H2
• InChIKey: MQZCFAAIUJGPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.277973
• LogD (pH = 7.4): 4.3683186
• Log P: 4.436273
• 摩尔折射率: 135.8838 cm^3
• 极化性: 53.202267 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6