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

• ChemBase编号: 384448
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccc(Cl)cc1)c1nocc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1nocc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-24-9-6-14(7-10-24)12-18-21-19(17-8-11-26-23-17)25(22-18)13-15-2-4-16(20)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
• InChIKey: VABYKROYMLGIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7816989
• LogD (pH = 7.4): 2.47067
• Log P: 3.992542
• 摩尔折射率: 124.6503 cm^3
• 极化性: 39.355396 Å^3
• 极化表面积: 59.98 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: 2.93
• LOG S: -3.4
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5