4-[(2-fluorophenyl)methyl]-1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 665927
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: C(=O)([C@H]1N(C2CCNCC2)CCC1)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O/c23-20-5-2-1-4-18(20)16-17-9-14-25(15-10-17)22(27)21-6-3-13-26(21)19-7-11-24-12-8-19/h1-2,4-5,17,19,21,24H,3,6-16H2/t21-/m0/s1
• InChIKey: GKOQUMTVLOPCHQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]piperidine
• 别名: 4-(2-fluorobenzyl)-1-(1-piperidin-4-yl-L-prolyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5866218
• LogD (pH = 7.4): -0.5311163
• Log P: 2.428534
• 摩尔折射率: 106.734 cm^3
• 极化性: 41.44293 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4