1-cyclopentanecarbonyl-N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 701735
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2ccc(F)cc2)CCO)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O3/c22-19-7-5-16(6-8-19)15-24(13-14-25)21(27)18-9-11-23(12-10-18)20(26)17-3-1-2-4-17/h5-8,17-18,25H,1-4,9-15H2
• InChIKey: OIMONPHKNLDMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(4-fluorobenzyl)-N-(2-hydroxyethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9765896
• LogD (pH = 7.4): 1.9765905
• Log P: 1.9765905
• 摩尔折射率: 101.9793 cm^3
• 极化性: 39.2154 Å^3
• 极化表面积: 60.85 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: 2.4
• LOG S: -3.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6