N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase编号: 749054
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(c(n(nc1)CC)C)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN4/c1-3-24-15(2)17(12-22-24)11-21-18-8-6-10-23(14-18)13-16-7-4-5-9-19(16)20/h4-5,7,9,12,18,21H,3,6,8,10-11,13-14H2,1-2H3
• InChIKey: OLRHXVDLUDJEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47952014
• LogD (pH = 7.4): 1.2101734
• Log P: 2.867208
• 摩尔折射率: 108.167 cm^3
• 极化性: 36.95284 Å^3
• 极化表面积: 33.09 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: 3.21
• LOG S: -3.19
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5