4-{butyl[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]amino}butan-1-ol

• ChemBase编号: 553011
• 分子式: C19H40N2O
• 平均质量: 312.5337
• 单一同位素质量: 312.31406391
• SMILES: N1C(CC(CC1(C)C)CCN(CCCC)CCCCO)(C)C
• Canonical SMILES: OCCCCN(CCC1CC(C)(C)NC(C1)(C)C)CCCC
• InChI: InChI=1S/C19H40N2O/c1-6-7-11-21(12-8-9-14-22)13-10-17-15-18(2,3)20-19(4,5)16-17/h17,20,22H,6-16H2,1-5H3
• InChIKey: VBAOYQMXJRLNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{butyl[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]amino}butan-1-ol
• IUPAC传统名: 4-{butyl[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]amino}butan-1-ol
• 别名: 4-{butyl[2-(2,2,6,6-tetramethyl-4-piperidinyl)ethyl]amino}-1-butanol

理论计算性质

JChem

• Acid pKa: 15.972569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.460015
• LogD (pH = 7.4): -2.6958039
• Log P: 3.266566
• 摩尔折射率: 97.4304 cm^3
• 极化性: 38.70188 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -3.92
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 10