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

• ChemBase编号: 655657
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c24-21-3-1-2-4-22(21)29-20-7-5-19(6-8-20)25-23(27)18-9-12-26(13-10-18)15-17-11-14-28-16-17/h1-8,17-18H,9-16H2,(H,25,27)
• InChIKey: UTORYZYVFXBPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06906982
• LogD (pH = 7.4): 1.0474195
• Log P: 3.3593462
• 摩尔折射率: 111.6982 cm^3
• 极化性: 42.527523 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6