1-{1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 847433
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-13(21)18(14-5-3-2-4-6-14)7-9-20(10-8-18)17(23)16-11-15(22)12-19-16/h2-6,15-16,19,22H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: CWFPRAMHMHWECR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(4R)-4-hydroxy-L-prolyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.826149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5769863
• LogD (pH = 7.4): -1.1512023
• Log P: 0.48812494
• 摩尔折射率: 87.5268 cm^3
• 极化性: 34.39686 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.9
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3