1-[(2-fluorophenyl)methyl]-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 702890
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(nccc3)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H22FN3O2/c24-20-6-2-1-4-18(20)14-27-15-19(8-10-22(27)28)23(29)26-13-16-7-9-21-17(12-16)5-3-11-25-21/h1-7,9,11-12,19H,8,10,13-15H2,(H,26,29)
• InChIKey: AVWLDYRIMLVZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-(6-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.829012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.596981
• LogD (pH = 7.4): 2.6328447
• Log P: 2.6333237
• 摩尔折射率: 107.9233 cm^3
• 极化性: 42.596527 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5