3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 533609
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C23H30FN3O3/c1-16-20(17(2)30-26-16)10-12-23(29)27-13-5-6-18(15-27)9-11-22(28)25-14-19-7-3-4-8-21(19)24/h3-4,7-8,18H,5-6,9-15H2,1-2H3,(H,25,28)
• InChIKey: NPTVWDRXMSYJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• 极化性: 42.910473 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.888626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.459538
• LogD (pH = 7.4): 2.4595916
• Log P: 2.459592
• 摩尔折射率: 113.7943 cm^3

Provided by Chembridge

• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.13