N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 429728
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)c1ccccn1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-27-14-13-25(15-17-7-2-3-9-19(17)22)21(26)18-8-6-12-24(16-18)20-10-4-5-11-23-20/h2-5,7,9-11,18H,6,8,12-16H2,1H3
• InChIKey: FFFJDUGQNMTIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.267981
• LogD (pH = 7.4): 3.1040184
• Log P: 3.147702
• 摩尔折射率: 104.3592 cm^3
• 极化性: 39.41066 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.55
• LOG S: -4.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7