1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine

• ChemBase编号: 715982
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CCCN(C1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C21H29FN4/c1-4-11-26-15-19(17(2)23-26)13-24(3)20-9-7-12-25(16-20)14-18-8-5-6-10-21(18)22/h4-6,8,10,15,20H,1,7,9,11-14,16H2,2-3H3
• InChIKey: HIVOEPOMQHCLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorobenzyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4388328
• LogD (pH = 7.4): 2.1946743
• Log P: 3.5565066
• 摩尔折射率: 117.3176 cm^3
• 极化性: 40.47697 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: 3.98
• LOG S: -2.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7