2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 423377
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H31N3O/c1-19(2)12-16(13-20(3,4)22-19)23-11-7-8-15(14-23)18(24)17-9-5-6-10-21-17/h5-6,9-10,15-16,22H,7-8,11-14H2,1-4H3
• InChIKey: KAMGYWNBURLGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-3-carbonyl]pyridine
• 别名: pyridin-2-yl(2',2',6',6'-tetramethyl-1,4'-bipiperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.384223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1544821
• LogD (pH = 7.4): -1.0717394
• Log P: 2.379666
• 摩尔折射率: 97.7746 cm^3
• 极化性: 38.721455 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3