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

• ChemBase编号: 414216
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H20ClN5O/c21-16-6-4-15(5-7-16)19-13-23-25-20(24-19)26-11-8-18(9-12-26)27-14-17-3-1-2-10-22-17/h1-7,10,13,18H,8-9,11-12,14H2
• InChIKey: VPJOVBMDCYPYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-3-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(4-chlorophenyl)-3-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(4-chlorophenyl)-3-[4-(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): 3.0351338
• LogD (pH = 7.4): 3.0432696
• Log P: 3.0433745
• 摩尔折射率: 106.9382 cm^3
• 极化性: 41.31554 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: 2.92
• LOG S: -5.36
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5