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

• ChemBase编号: 513063
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CC1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H25FN2O2/c23-20-3-1-2-4-21(20)27-19-9-7-18(8-10-19)24-22(26)17-11-13-25(14-12-17)15-16-5-6-16/h1-4,7-10,16-17H,5-6,11-15H2,(H,24,26)
• InChIKey: ZCYOYJOQBHTKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4237995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71236676
• LogD (pH = 7.4): 1.915762
• Log P: 4.1211486
• 摩尔折射率: 105.0465 cm^3
• 极化性: 39.985523 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.77
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6