N-methyl-3-(1,2-oxazolidin-2-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase编号: 412778
• 分子式: C22H32F3N3O2
• 平均质量: 427.5035896
• 单一同位素质量: 427.24466194
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCN3OCCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCN1CCCO1
• InChI: InChI=1S/C22H32F3N3O2/c1-26(21(29)9-14-28-10-3-15-30-28)17-19-7-12-27(13-8-19)11-6-18-4-2-5-20(16-18)22(23,24)25/h2,4-5,16,19H,3,6-15,17H2,1H3
• InChIKey: LQRKRDLCZAVCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1,2-oxazolidin-2-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(1,2-oxazolidin-2-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• 别名: 3-(2-isoxazolidinyl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7485548
• LogD (pH = 7.4): 0.8686708
• Log P: 2.4254646
• 摩尔折射率: 111.8467 cm^3
• 极化性: 42.377846 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -2.72
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8