N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 324156
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: n1c(cc([nH]1)CN(C1CNCCC1)C)C(C)(C)C
• Canonical SMILES: CN(C1CCCNC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H26N4/c1-14(2,3)13-8-11(16-17-13)10-18(4)12-6-5-7-15-9-12/h8,12,15H,5-7,9-10H2,1-4H3,(H,16,17)
• InChIKey: OVBZOABYDHQFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.423674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3371344
• LogD (pH = 7.4): -0.26425114
• Log P: 2.1708953
• 摩尔折射率: 76.3951 cm^3
• 极化性: 29.642859 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -1.64
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4