N,2,2,6,6-pentamethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 578151
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: n1c(cc([nH]1)CCC)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C17H32N4/c1-7-8-13-9-14(19-18-13)12-21(6)15-10-16(2,3)20-17(4,5)11-15/h9,15,20H,7-8,10-12H2,1-6H3,(H,18,19)
• InChIKey: XRROHKFJMYXHNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8891568
• LogD (pH = 7.4): -0.47864482
• Log P: 2.5050125
• 摩尔折射率: 90.311 cm^3
• 极化性: 35.18007 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: 3.87
• LOG S: -3.63
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5