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

• ChemBase编号: 456158
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(F)ccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3O3/c21-17-5-1-4-15(12-17)13-22-20(27)16-7-8-19(26)24(14-16)11-3-10-23-9-2-6-18(23)25/h1,4-5,12,16H,2-3,6-11,13-14H2,(H,22,27)
• InChIKey: JGKNIJRMHBYREK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.689917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28369728
• LogD (pH = 7.4): 0.28369746
• Log P: 0.2836975
• 摩尔折射率: 99.4404 cm^3
• 极化性: 37.993824 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7