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

• ChemBase编号: 362736
• 分子式: C19H25FN4
• 平均质量: 328.4270032
• 单一同位素质量: 328.20632504
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cnc(nc2)C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1cnc(nc1)C
• InChI: InChI=1S/C19H25FN4/c1-15-21-10-16(11-22-15)12-23(2)18-7-5-9-24(14-18)13-17-6-3-4-8-19(17)20/h3-4,6,8,10-11,18H,5,7,9,12-14H2,1-2H3
• InChIKey: BHOPTYJPAHGKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(2-methyl-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): -0.20786597
• LogD (pH = 7.4): 1.6124134
• Log P: 2.7961667
• 摩尔折射率: 95.9487 cm^3
• 极化性: 36.59716 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5