1-cyclopentanecarbonyl-N-[(2,3,4-trifluorophenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 389626
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2c(c(c(cc2)F)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-15-6-5-14(16(21)17(15)22)11-23-18(25)12-7-9-24(10-8-12)19(26)13-3-1-2-4-13/h5-6,12-13H,1-4,7-11H2,(H,23,25)
• InChIKey: OCSKREJCCXSROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(2,3,4-trifluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(2,3,4-trifluorophenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(2,3,4-trifluorobenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.590294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7284195
• LogD (pH = 7.4): 2.72842
• Log P: 2.7284205
• 摩尔折射率: 91.2231 cm^3
• 极化性: 34.38447 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4