5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridin-2-amine

• ChemBase编号: 494635
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: n1c(noc1c1cnc(N(C2CCN(CC2)C)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)N(c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClN5O/c1-25-10-8-17(9-11-25)26(2)18-7-6-15(13-22-18)20-23-19(24-27-20)14-4-3-5-16(21)12-14/h3-7,12-13,17H,8-11H2,1-2H3
• InChIKey: QMJWFLDAQBNXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methyl-4-piperidinyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3815303
• LogD (pH = 7.4): 3.2006714
• Log P: 4.3936825
• 摩尔折射率: 130.0279 cm^3
• 极化性: 41.787766 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.73
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4