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

• ChemBase编号: 743808
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1ccc(cc1)Cl)CC1OCCNC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CC1CNCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN5O/c1-24-9-6-16(7-10-24)25-18(12-17-13-21-8-11-26-17)22-19(23-25)14-2-4-15(20)5-3-14/h2-5,16-17,21H,6-13H2,1H3
• InChIKey: HPNINVUBEQSITG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5588725
• LogD (pH = 7.4): -0.10072312
• Log P: 2.2761571
• 摩尔折射率: 125.8216 cm^3
• 极化性: 40.77881 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 2.09
• LOG S: -2.72
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 4