N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 510790
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(c1c(ncnc1)CCC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN4O/c1-3-7-20-18(12-23-15-24-20)21(27)25(2)17-9-6-11-26(14-17)13-16-8-4-5-10-19(16)22/h4-5,8,10,12,15,17H,3,6-7,9,11,13-14H2,1-2H3
• InChIKey: CLUKGTCSGIWVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-propylpyrimidine-5-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3159798
• LogD (pH = 7.4): 2.7796185
• Log P: 2.9755867
• 摩尔折射率: 105.4728 cm^3
• 极化性: 39.758686 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6