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

• ChemBase编号: 495329
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)c2cc3c(OCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-21(16-3-4-20-15(12-16)7-11-28-20)25-9-5-18(6-10-25)26-14-19(23-24-26)17-2-1-8-22-13-17/h1-4,8,12-14,18H,5-7,9-11H2
• InChIKey: FNBVVOIJYAAXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 3-{1-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 3-{1-[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)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): 1.8113528
• LogD (pH = 7.4): 1.8255408
• Log P: 1.8257254
• 摩尔折射率: 116.0913 cm^3
• 极化性: 40.772995 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: 1.07
• LOG S: -2.85
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4