(2S)-N-benzyl-1-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 626078
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: C(=O)(N(CC(F)(F)F)Cc1ccccc1)[C@H]1N(C2CCNCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N(CC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)14-24(13-15-5-2-1-3-6-15)18(26)17-7-4-12-25(17)16-8-10-23-11-9-16/h1-3,5-6,16-17,23H,4,7-14H2/t17-/m0/s1
• InChIKey: URBLKOOXFHRNPK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-benzyl-1-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-benzyl-1-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• 别名: N-benzyl-1-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7671462
• LogD (pH = 7.4): -0.46868154
• Log P: 2.2496436
• 摩尔折射率: 95.1937 cm^3
• 极化性: 36.244835 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.37
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6