2-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 344835
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ncccc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-11-16(14(2)26-13)19(25)23-9-6-15(7-10-23)24-12-18(21-22-24)17-5-3-4-8-20-17/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3
• InChIKey: RUPRFGPXOROPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-{1-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8687197
• LogD (pH = 7.4): 1.8687266
• Log P: 1.8687267
• 摩尔折射率: 108.7593 cm^3
• 极化性: 37.631367 Å^3
• 极化表面积: 77.05 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: 1.1
• LOG S: -2.71
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3