1-cyclopropyl-N-[(4-fluorophenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 637454
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(CC(C(=O)N(Cc2ncccc2)Cc2ccc(F)cc2)CCC1=O)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C22H24FN3O2/c23-18-7-4-16(5-8-18)13-25(15-19-3-1-2-12-24-19)22(28)17-6-11-21(27)26(14-17)20-9-10-20/h1-5,7-8,12,17,20H,6,9-11,13-15H2
• InChIKey: AWUBUUIAASUUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(4-fluorophenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(4-fluorophenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(4-fluorobenzyl)-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0110369
• LogD (pH = 7.4): 2.0284817
• Log P: 2.0287092
• 摩尔折射率: 103.4308 cm^3
• 极化性: 39.904114 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.3
• LOG S: -1.79
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6