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

• ChemBase编号: 475605
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(nc(c2cc(Cl)ccc2)cnn1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H20ClN5O/c21-17-6-1-5-16(10-17)19-12-23-25-20(24-19)26-9-3-7-18(13-26)27-14-15-4-2-8-22-11-15/h1-2,4-6,8,10-12,18H,3,7,9,13-14H2
• InChIKey: XPRXYSUVQFHNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3-chlorophenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(3-chlorophenyl)-3-[3-(3-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): 3.359074
• LogD (pH = 7.4): 3.418479
• Log P: 3.4193056
• 摩尔折射率: 107.2396 cm^3
• 极化性: 41.314014 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: 3.47
• LOG S: -5.04
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5