3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 837544
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: c1(c(onc1C)C)CCC(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1c(C)noc1C
• InChI: InChI=1S/C19H23F3N4O2/c1-12-16(13(2)28-25-12)6-8-18(27)24-15-4-3-9-26(11-15)17-7-5-14(10-23-17)19(20,21)22/h5,7,10,15H,3-4,6,8-9,11H2,1-2H3,(H,24,27)
• InChIKey: GQQXOERAJIEJIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6096468
• LogD (pH = 7.4): 2.7947292
• Log P: 2.797736
• 摩尔折射率: 99.7278 cm^3
• 极化性: 36.06694 Å^3
• 极化表面积: 71.26 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: 2.35
• LOG S: -6.22
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5