1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 472833
• 分子式: C21H39N3O2
• 平均质量: 365.55326
• 单一同位素质量: 365.3042275
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(C1CC(NC(C1)(C)C)(C)C)C)O
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C21H39N3O2/c1-19(2)12-17(13-20(3,4)22-19)23(5)15-21(26)10-7-11-24(18(21)25)14-16-8-6-9-16/h16-17,22,26H,6-15H2,1-5H3
• InChIKey: HIGKKNOXALQNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(2,2,6,6-tetramethyl-4-piperidinyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.490018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3614764
• LogD (pH = 7.4): -2.3173985
• Log P: 1.3909073
• 摩尔折射率: 106.045 cm^3
• 极化性: 42.101627 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -1.97
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5