2,2,6,6-tetramethyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}piperidine

• ChemBase编号: 388984
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CCC(CC1)CCn1nccc1
• Canonical SMILES: CC1(C)CC(CC(N1)(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H34N4/c1-18(2)14-17(15-19(3,4)21-18)22-11-6-16(7-12-22)8-13-23-10-5-9-20-23/h5,9-10,16-17,21H,6-8,11-15H2,1-4H3
• InChIKey: DIICTQJLSMZISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}piperidine
• IUPAC传统名: 2,2,6,6-tetramethyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}piperidine
• 别名: 2',2',6',6'-tetramethyl-4-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9810026
• LogD (pH = 7.4): -2.122226
• Log P: 2.2931893
• 摩尔折射率: 108.1789 cm^3
• 极化性: 38.13651 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 3.5
• LOG S: -3.5
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4