N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropyl)piperidine-4-carboxamide

• ChemBase编号: 650672
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H25FN2O3/c22-19-4-1-2-5-20(19)27-18-8-6-17(7-9-18)23-21(26)16-10-13-24(14-11-16)12-3-15-25/h1-2,4-9,16,25H,3,10-15H2,(H,23,26)
• InChIKey: PJJMGNGIEZPZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.410563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50474596
• LogD (pH = 7.4): 1.0749377
• Log P: 2.710429
• 摩尔折射率: 104.2622 cm^3
• 极化性: 39.502975 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7