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

• ChemBase编号: 536326
• 分子式: C23H32F3N3O2
• 平均质量: 439.5142896
• 单一同位素质量: 439.24466194
• SMILES: N1([C@H](C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H32F3N3O2/c1-17(30)29-11-4-7-21(29)22(31)27(2)16-19-9-13-28(14-10-19)12-8-18-5-3-6-20(15-18)23(24,25)26/h3,5-6,15,19,21H,4,7-14,16H2,1-2H3/t21-/m0/s1
• InChIKey: OQXNZUMSOVREOK-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6422135
• LogD (pH = 7.4): 0.974809
• Log P: 2.5316
• 摩尔折射率: 114.8562 cm^3
• 极化性: 43.227245 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6