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

• ChemBase编号: 734234
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(CC(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)c(onc1C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H28FN3O3/c1-15-20(16(2)29-25-15)13-22(28)26-11-9-17(10-12-26)5-8-21(27)24-14-18-3-6-19(23)7-4-18/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,24,27)
• InChIKey: CUWQJZDJFQXAFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9370222
• LogD (pH = 7.4): 1.9370692
• Log P: 1.9370698
• 摩尔折射率: 109.2703 cm^3
• 极化性: 41.076473 Å^3
• 极化表面积: 75.44 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: 3.05
• LOG S: -4.99
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7