5-(5-methylfuran-2-yl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 405178
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(c2oc(cc2)C)cnn1)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-7-8-18(26-14)17-11-21-23-19(22-17)24-10-4-6-16(12-24)25-13-15-5-2-3-9-20-15/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3
• InChIKey: IWAKXNYZPULKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(5-methyl-2-furyl)-3-[3-(2-pyridinylmethoxy)-1-piperidinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1483958
• LogD (pH = 7.4): 2.1564372
• Log P: 2.1565406
• 摩尔折射率: 99.4532 cm^3
• 极化性: 38.095234 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.72
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5