(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 427425
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: N1([C@H](C(=O)N[C@@H](c2c(F)cccc2)C)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N[C@@H](c1ccccc1F)C
• InChI: InChI=1S/C18H26FN3O/c1-13(15-5-2-3-6-16(15)19)21-18(23)17-7-4-12-22(17)14-8-10-20-11-9-14/h2-3,5-6,13-14,17,20H,4,7-12H2,1H3,(H,21,23)/t13-,17+/m1/s1
• InChIKey: BHFGHANQJFKAFO-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[(1R)-1-(2-fluorophenyl)ethyl]-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.588715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.024762
• LogD (pH = 7.4): -1.1918116
• Log P: 1.6301483
• 摩尔折射率: 89.4821 cm^3
• 极化性: 34.878845 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4