1-cycloheptyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 764203
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(CC(C(=O)NCCOc2ccc(F)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O3/c22-17-8-10-19(11-9-17)27-14-13-23-21(26)16-7-12-20(25)24(15-16)18-5-3-1-2-4-6-18/h8-11,16,18H,1-7,12-15H2,(H,23,26)
• InChIKey: NPTYXHVLDYRZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.962617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9146113
• LogD (pH = 7.4): 2.9146116
• Log P: 2.9146116
• 摩尔折射率: 100.9442 cm^3
• 极化性: 39.27402 Å^3
• 极化表面积: 58.64 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: 4.05
• LOG S: -4.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6