N,N-diethyl-1-{3-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 346302
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)cc(no1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1onc(c1)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C21H26FN3O3/c1-3-24(4-2)20(26)16-8-6-10-25(14-16)21(27)19-13-18(23-28-19)12-15-7-5-9-17(22)11-15/h5,7,9,11,13,16H,3-4,6,8,10,12,14H2,1-2H3
• InChIKey: MEEXRXOKGFWLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{3-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{3-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[3-(3-fluorobenzyl)-5-isoxazolyl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2472396
• LogD (pH = 7.4): 2.2472403
• Log P: 2.2472403
• 摩尔折射率: 105.1198 cm^3
• 极化性: 39.123394 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.59
• LOG S: -4.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4