N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 530238
• 分子式: C18H34N4
• 平均质量: 306.48936
• 单一同位素质量: 306.27834711
• SMILES: n1[nH]c(c(c1C)CCCN(C1CC(NC(C1)(C)C)(C)C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H34N4/c1-13-16(14(2)20-19-13)9-8-10-22(7)15-11-17(3,4)21-18(5,6)12-15/h15,21H,8-12H2,1-7H3,(H,19,20)
• InChIKey: GJKIEYRCPCENGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,2,6,6-pentamethylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6840448
• LogD (pH = 7.4): -1.6756651
• Log P: 2.3210495
• 摩尔折射率: 95.6557 cm^3
• 极化性: 36.866528 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 4.02
• LOG S: -3.86
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5