N,2,2,6,6-pentamethyl-N-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 421275
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C24H32N4/c1-23(2)13-19(14-24(3,4)27-23)28(5)16-18-15-25-26-22(18)21-12-8-10-17-9-6-7-11-20(17)21/h6-12,15,19,27H,13-14,16H2,1-5H3,(H,25,26)
• InChIKey: MWQFYPBGKBPPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.394671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4510477
• LogD (pH = 7.4): 0.606704
• Log P: 4.2794404
• 摩尔折射率: 117.7729 cm^3
• 极化性: 48.377495 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: 4.74
• LOG S: -3.42
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4