5-cyclopropyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 378622
• 分子式: C23H28F3N3O2
• 平均质量: 435.4825296
• 单一同位素质量: 435.21336181
• SMILES: c1(noc(c1)C1CC1)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O2/c1-28(22(30)20-13-21(31-27-20)18-7-8-18)14-17-5-3-10-29(15-17)11-9-16-4-2-6-19(12-16)23(24,25)26/h2,4,6,12-13,17-18H,3,5,7-11,14-15H2,1H3
• InChIKey: ZYFYKPKLDQZLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9123156
• LogD (pH = 7.4): 2.5458233
• Log P: 4.064911
• 摩尔折射率: 113.8545 cm^3
• 极化性: 41.82295 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7