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

• ChemBase编号: 465905
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(onc1C)C)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28FN3O2/c1-15-19(16(2)27-24-15)14-25-11-5-6-17(13-25)9-10-21(26)23-12-18-7-3-4-8-20(18)22/h3-4,7-8,17H,5-6,9-14H2,1-2H3,(H,23,26)
• InChIKey: HPMGEOLSQNAGRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16495498
• LogD (pH = 7.4): 1.5924239
• Log P: 2.6782625
• 摩尔折射率: 104.8128 cm^3
• 极化性: 39.51427 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7