N-[3-(3-fluorophenyl)phenyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 572789
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O3/c28-24-7-2-5-22(17-24)23-6-3-8-25(18-23)29-27(32)21-10-12-30(13-11-21)19-20-4-1-9-26(16-20)33-15-14-31/h1-9,16-18,21,31H,10-15,19H2,(H,29,32)
• InChIKey: NPGOZFKEDOKRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.859399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.488092
• LogD (pH = 7.4): 3.2391806
• Log P: 4.364209
• 摩尔折射率: 129.368 cm^3
• 极化性: 50.381977 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8