2-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 524705
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1nc(cn1C1CCN(C(=O)C2CC(OCC2)(C)C)CC1)c1ncccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-20(2)13-15(8-12-27-20)19(26)24-10-6-16(7-11-24)25-14-18(22-23-25)17-5-3-4-9-21-17/h3-5,9,14-16H,6-8,10-13H2,1-2H3
• InChIKey: JIQCMRWSGLHGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-(1-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5933324
• LogD (pH = 7.4): 1.5933415
• Log P: 1.5933416
• 摩尔折射率: 113.0837 cm^3
• 极化性: 40.706272 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: -3.02
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3