(3E)-N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pent-3-enamide

• ChemBase编号: 470411
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(CNC(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H35N3O/c1-6-7-8-17(23)20-13-15-9-10-22(14-15)16-11-18(2,3)21-19(4,5)12-16/h6-7,15-16,21H,8-14H2,1-5H3,(H,20,23)/b7-6+
• InChIKey: JVATXDMYAIMOLD-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pent-3-enamide
• IUPAC传统名: (3E)-N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pent-3-enamide
• 别名: (3E)-N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}pent-3-enamide

理论计算性质

JChem

• Acid pKa: 16.313307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.6842995
• LogD (pH = 7.4): -2.7754066
• Log P: 1.5435958
• 摩尔折射率: 98.1478 cm^3
• 极化性: 38.30042 Å^3
• 极化表面积: 44.37 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: 3.0
• LOG S: -4.11
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5