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

• ChemBase编号: 345014
• 分子式: C20H18ClFN4O
• 平均质量: 384.8345232
• 单一同位素质量: 384.11531712
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N1CCC(CC1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C20H18ClFN4O/c21-15-2-1-3-18(12-15)27-17-8-10-26(11-9-17)20-24-19(13-23-25-20)14-4-6-16(22)7-5-14/h1-7,12-13,17H,8-11H2
• InChIKey: JDXFNGPSQJMNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenoxy)piperidin-1-yl]-5-(4-fluorophenyl)-1,2,4-triazine
• IUPAC传统名: 3-[4-(3-chlorophenoxy)piperidin-1-yl]-5-(4-fluorophenyl)-1,2,4-triazine
• 别名: 3-[4-(3-chlorophenoxy)-1-piperidinyl]-5-(4-fluorophenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2887154
• LogD (pH = 7.4): 4.2888274
• Log P: 4.288829
• 摩尔折射率: 104.7298 cm^3
• 极化性: 40.02064 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -6.09
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4