1-[(2-fluorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 516983
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N3CCOCC3)CCCC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H32FN3O3/c24-20-6-2-1-5-18(20)15-26-16-19(7-8-21(26)28)22(29)25-17-23(9-3-4-10-23)27-11-13-30-14-12-27/h1-2,5-6,19H,3-4,7-17H2,(H,25,29)
• InChIKey: DNFAJENXLUBHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.092526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20245568
• LogD (pH = 7.4): 1.6456906
• Log P: 1.8298106
• 摩尔折射率: 112.7858 cm^3
• 极化性: 43.765697 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6