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

• ChemBase编号: 837226
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H26FN5O/c1-3-22-20-23-11-16(12-24-20)19(27)25(2)17-8-6-10-26(14-17)13-15-7-4-5-9-18(15)21/h4-5,7,9,11-12,17H,3,6,8,10,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: FPHPVSLHQDFEEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5043549
• LogD (pH = 7.4): 1.9946046
• Log P: 2.207484
• 摩尔折射率: 106.5418 cm^3
• 极化性: 39.14549 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6