(2S)-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 667851
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1([C@H](C(=O)N(Cc2ccc(F)cc2)CCCOC)CCC1)C1CCNCC1
• Canonical SMILES: COCCCN(C(=O)[C@@H]1CCCN1C1CCNCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-27-15-3-13-24(16-17-5-7-18(22)8-6-17)21(26)20-4-2-14-25(20)19-9-11-23-12-10-19/h5-8,19-20,23H,2-4,9-16H2,1H3/t20-/m0/s1
• InChIKey: URYVOCRLUCHLLV-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4253767
• LogD (pH = 7.4): -1.4467399
• Log P: 1.4502336
• 摩尔折射率: 105.8689 cm^3
• 极化性: 41.100452 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8