1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 655405
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cnc(nc2)CCC)C)CCC1
• Canonical SMILES: CCCc1ncc(cn1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4/c1-3-7-21-23-12-17(13-24-21)14-25(2)19-9-6-11-26(16-19)15-18-8-4-5-10-20(18)22/h4-5,8,10,12-13,19H,3,6-7,9,11,14-16H2,1-2H3
• InChIKey: UIKLLLVSCYQRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(2-propyl-5-pyrimidinyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86594886
• LogD (pH = 7.4): 2.686578
• Log P: 3.8653758
• 摩尔折射率: 105.1766 cm^3
• 极化性: 40.281925 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.42
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5