N-[4-(2-fluorophenoxy)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 720120
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC21CCC2)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H27FN2O3/c26-21-4-1-2-5-22(21)31-19-8-6-18(7-9-19)27-23(29)17-10-14-28(15-11-17)24(30)20-16-25(20)12-3-13-25/h1-2,4-9,17,20H,3,10-16H2,(H,27,29)
• InChIKey: GWTMPSPEPWOWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9151695
• LogD (pH = 7.4): 3.9151707
• Log P: 3.9151707
• 摩尔折射率: 116.5974 cm^3
• 极化性: 44.48028 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -7.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5