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

• ChemBase编号: 501490
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C23H30F3N3O2/c1-16(2)20-13-21(31-27-20)22(30)28(3)14-18-7-5-10-29(15-18)11-9-17-6-4-8-19(12-17)23(24,25)26/h4,6,8,12-13,16,18H,5,7,9-11,14-15H2,1-3H3
• InChIKey: OEEXIIASPXLACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.3506236
• 摩尔折射率: 115.5538 cm^3
• 极化性: 42.52905 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2106439
• LogD (pH = 7.4): 2.8532176

Provided by Chembridge

• Log P: 3.79
• LOG S: -5.45
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0