(3R,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 751250
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2/c18-14-3-1-12(2-4-14)9-13-5-7-20(8-6-13)17(22)16-10-15(21)11-19-16/h1-4,13,15-16,19,21H,5-11H2/t15-,16+/m1/s1
• InChIKey: JBSMGCUQTKYHOO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.842038
• LogD (pH = 7.4): -0.48055753
• Log P: 1.2540303
• 摩尔折射率: 82.6008 cm^3
• 极化性: 32.07843 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3