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

• ChemBase编号: 824962
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc3c(cc2)cccc3)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C24H24FN3O2/c1-27(16-21-11-9-18-6-2-3-8-22(18)26-21)24(30)19-10-12-23(29)28(15-19)14-17-5-4-7-20(25)13-17/h2-9,11,13,19H,10,12,14-16H2,1H3
• InChIKey: BSERXEVBZNVNKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.933896
• LogD (pH = 7.4): 2.9384136
• Log P: 2.9384716
• 摩尔折射率: 112.2978 cm^3
• 极化性: 44.439713 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.65
• LOG S: -3.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5