N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 347721
• 分子式: C17H18F4N4
• 平均质量: 354.3452328
• 单一同位素质量: 354.14675948
• SMILES: C(c1nc(ncc1)NC1CN(Cc2ccc(F)cc2)CCC1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4/c18-13-5-3-12(4-6-13)10-25-9-1-2-14(11-25)23-16-22-8-7-15(24-16)17(19,20)21/h3-8,14H,1-2,9-11H2,(H,22,23,24)
• InChIKey: VOOHDQWMLVXQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[1-(4-fluorobenzyl)piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.347439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6345452
• LogD (pH = 7.4): 3.34006
• Log P: 3.8163824
• 摩尔折射率: 88.5231 cm^3
• 极化性: 31.919184 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 2.97
• LOG S: -4.01
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5