[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methanamine

• ChemBase编号: 411066
• 分子式: C14H29N3
• 平均质量: 239.40016
• 单一同位素质量: 239.23614794
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C14H29N3/c1-13(2)7-12(8-14(3,4)16-13)17-6-5-11(9-15)10-17/h11-12,16H,5-10,15H2,1-4H3
• InChIKey: VHISTVIFBWNPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methanamine
• 别名: 1-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -8.020363
• LogD (pH = 7.4): -5.2663307
• Log P: 0.49699765
• 摩尔折射率: 73.7585 cm^3
• 极化性: 29.6702 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -1.68
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 2