1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 860039
• 分子式: C26H26FN3O2
• 平均质量: 431.5019432
• 单一同位素质量: 431.20090531
• SMILES: C(=O)(C1CN(C/C=C/c2ccc(F)cc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C/C=C/c1ccc(cc1)F)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C26H26FN3O2/c27-22-13-11-20(12-14-22)6-4-16-30-17-5-7-21(19-30)26(31)29-24-9-1-2-10-25(24)32-23-8-3-15-28-18-23/h1-4,6,8-15,18,21H,5,7,16-17,19H2,(H,29,31)/b6-4+
• InChIKey: JMCDKRUGWXELCN-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.791376
• LogD (pH = 7.4): 3.603976
• Log P: 4.613195
• 摩尔折射率: 125.7248 cm^3
• 极化性: 47.40222 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 4.6
• LOG S: -5.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7