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

• ChemBase编号: 732556
• 分子式: C19H21ClFN3O3
• 平均质量: 393.8397432
• 单一同位素质量: 393.12554745
• SMILES: c1(noc(c1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C19H21ClFN3O3/c1-12-10-17(23-27-12)19(26)24-8-6-13(7-9-24)2-5-18(25)22-14-3-4-16(21)15(20)11-14/h3-4,10-11,13H,2,5-9H2,1H3,(H,22,25)
• InChIKey: VNPXVIXILVEGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(5-methyl-3-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): 3.1085246
• LogD (pH = 7.4): 3.1085246
• Log P: 3.1085246
• 摩尔折射率: 102.006 cm^3
• 极化性: 37.418106 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.9
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5