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

• ChemBase编号: 853398
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2ccc(Oc3ncccn3)cc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H27FN4O/c1-28(16-19-9-11-22(12-10-19)30-24-26-13-5-14-27-24)21-7-4-15-29(18-21)17-20-6-2-3-8-23(20)25/h2-3,5-6,8-14,21H,4,7,15-18H2,1H3
• InChIKey: SMFXLQOJHRYPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1426464
• LogD (pH = 7.4): 2.713294
• Log P: 4.5215898
• 摩尔折射率: 117.5111 cm^3
• 极化性: 45.16822 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.68
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7