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

• ChemBase编号: 635454
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccoc1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H23FN2O3/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/h1-8,11,14,16,18H,9-10,12-13,15H2,(H,25,27)
• InChIKey: VGNCQRVENNXYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5114851
• LogD (pH = 7.4): 3.2844648
• Log P: 4.20529
• 摩尔折射率: 110.2305 cm^3
• 极化性: 41.65341 Å^3
• 极化表面积: 54.71 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: 4.22
• LOG S: -4.38
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6