(2S)-N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 400780
• 分子式: C21H28F3N3O2
• 平均质量: 411.4611296
• 单一同位素质量: 411.21336181
• SMILES: C(=O)([C@H]1NC(=O)CC1)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H28F3N3O2/c1-26(20(29)18-5-6-19(28)25-18)14-16-8-11-27(12-9-16)10-7-15-3-2-4-17(13-15)21(22,23)24/h2-4,13,16,18H,5-12,14H2,1H3,(H,25,28)/t18-/m0/s1
• InChIKey: JJJTXCJORSSVGQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0446454
• LogD (pH = 7.4): 0.5723686
• Log P: 2.1291294
• 摩尔折射率: 105.3138 cm^3
• 极化性: 39.5773 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.685261
• 质子受体: 3