1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 462285
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCN1CCCC1=O
• InChI: InChI=1S/C19H24FN3O3/c20-16-4-1-3-14(11-16)12-23-13-15(6-7-18(23)25)19(26)21-8-10-22-9-2-5-17(22)24/h1,3-4,11,15H,2,5-10,12-13H2,(H,21,26)
• InChIKey: ZBYGVOXFTLOGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-6-oxo-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.922906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2237376
• LogD (pH = 7.4): 0.22373772
• Log P: 0.22373773
• 摩尔折射率: 94.575 cm^3
• 极化性: 36.163357 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.95
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6