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

• ChemBase编号: 443731
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H20FN5O/c21-16-6-3-5-15(11-16)19-12-23-25-20(24-19)26-10-4-8-18(13-26)27-14-17-7-1-2-9-22-17/h1-3,5-7,9,11-12,18H,4,8,10,13-14H2
• InChIKey: UNPSAZJJFIZJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3-fluorophenyl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(3-fluorophenyl)-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): 3.031221
• LogD (pH = 7.4): 3.0393302
• Log P: 3.0394347
• 摩尔折射率: 102.129 cm^3
• 极化性: 39.104645 Å^3
• 极化表面积: 64.03 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.98
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5