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

• ChemBase编号: 677642
• 分子式: C21H31FN4
• 平均质量: 358.4960432
• 单一同位素质量: 358.25327523
• SMILES: c1(c(n(nc1)CCC)C)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H31FN4/c1-4-11-26-17(2)19(13-23-26)14-24(3)20-9-7-12-25(16-20)15-18-8-5-6-10-21(18)22/h5-6,8,10,13,20H,4,7,9,11-12,14-16H2,1-3H3
• InChIKey: AOAHEMNSJQFXKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62965494
• LogD (pH = 7.4): 2.3768373
• Log P: 3.7727785
• 摩尔折射率: 117.9857 cm^3
• 极化性: 40.637802 Å^3
• 极化表面积: 24.3 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: 4.27
• LOG S: -2.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5