N-(3-cyclopentylpropyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 596439
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCC1CCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCCC1CCCC1
• InChI: InChI=1S/C21H29FN2O2/c22-19-9-3-7-17(13-19)14-24-15-18(10-11-20(24)25)21(26)23-12-4-8-16-5-1-2-6-16/h3,7,9,13,16,18H,1-2,4-6,8,10-12,14-15H2,(H,23,26)
• InChIKey: VTEIPYSWKYFUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.217532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.232094
• LogD (pH = 7.4): 3.232094
• Log P: 3.232094
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 摩尔折射率: 99.8124 cm^3
• 极化性: 38.570847 Å^3

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• Log P: 3.8
• LOG S: -4.64