4-[(5-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine

• ChemBase编号: 508941
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN6O/c1-24-8-6-13(7-9-24)10-17-20-18(26-22-17)16-12-25(23-21-16)11-14-2-4-15(19)5-3-14/h2-5,12-13H,6-11H2,1H3
• InChIKey: HXXORVFTJGVOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 4-[(5-{1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• 别名: 4-({5-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3214455
• LogD (pH = 7.4): 2.0313935
• Log P: 3.4891832
• 摩尔折射率: 123.0073 cm^3
• 极化性: 38.520683 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.12
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5