N-(3-chloro-4-fluorophenyl)-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 530255
• 分子式: C21H25ClFN3O3
• 平均质量: 421.8929032
• 单一同位素质量: 421.15684758
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(c(cc2)F)Cl)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C21H25ClFN3O3/c1-3-18-20(13(2)29-25-18)21(28)26-10-8-14(9-11-26)4-7-19(27)24-15-5-6-17(23)16(22)12-15/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,24,27)
• InChIKey: QFPUQNIXMCTKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5545733
• LogD (pH = 7.4): 3.5545802
• Log P: 3.5545802
• 摩尔折射率: 111.5964 cm^3
• 极化性: 40.989098 Å^3
• 极化表面积: 75.44 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: 3.55
• LOG S: -6.27
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5