1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 453745
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOC(C)C)Cc1c(F)cccc1
• Canonical SMILES: CC(OCCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H27FN2O3/c1-14(2)25-11-5-10-21-19(24)16-8-9-18(23)22(13-16)12-15-6-3-4-7-17(15)20/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,21,24)
• InChIKey: RQOSSIPRLWICIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-(3-isopropoxypropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-(3-isopropoxypropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.114623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.537563
• LogD (pH = 7.4): 1.5375631
• Log P: 1.5375631
• 摩尔折射率: 94.4657 cm^3
• 极化性: 36.335846 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7