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

• ChemBase编号: 401918
• 分子式: C31H31FN2O3
• 平均质量: 498.5878432
• 单一同位素质量: 498.23187108
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C31H31FN2O3/c1-33(21-24-14-17-36-22-24)20-23-4-2-7-30(18-23)37-29-12-15-34(16-13-29)31(35)26-10-8-25(9-11-26)27-5-3-6-28(32)19-27/h2-11,14,17-19,22,29H,12-13,15-16,20-21H2,1H3
• InChIKey: HCUSYXXGINCGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(furan-3-ylmethyl)methylamine
• IUPAC传统名: {[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(furan-3-ylmethyl)methylamine
• 别名: 1-[3-({1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2305567
• LogD (pH = 7.4): 4.964121
• Log P: 5.519492
• 摩尔折射率: 143.9353 cm^3
• 极化性: 56.014164 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.05
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8