N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 559271
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c(cc(o1)CNC(=O)CCC1N(C)CCCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1onc(c1)c1cccc(c1)F)CCC1CCCCN1C
• InChI: InChI=1S/C19H24FN3O2/c1-23-10-3-2-7-16(23)8-9-19(24)21-13-17-12-18(22-25-17)14-5-4-6-15(20)11-14/h4-6,11-12,16H,2-3,7-10,13H2,1H3,(H,21,24)
• InChIKey: UBRZGUKQVYKWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[3-(3-fluorophenyl)-5-isoxazolyl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.333117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68221056
• LogD (pH = 7.4): 0.59495395
• Log P: 2.7054906
• 摩尔折射率: 94.9709 cm^3
• 极化性: 37.33364 Å^3
• 极化表面积: 58.37 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: 1.59
• LOG S: -3.08
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6