4-[3-(3-chlorophenoxymethyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 402408
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(n(nc(n1)COc1cc(Cl)ccc1)C1CCN(CC1)C)C1COCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1C1CCOC1)COc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-23-8-5-16(6-9-23)24-19(14-7-10-25-12-14)21-18(22-24)13-26-17-4-2-3-15(20)11-17/h2-4,11,14,16H,5-10,12-13H2,1H3
• InChIKey: FEVSBIFWFGFLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chlorophenoxymethyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[3-(3-chlorophenoxymethyl)-5-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[3-[(3-chlorophenoxy)methyl]-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48527247
• LogD (pH = 7.4): 1.2794706
• Log P: 2.5096025
• 摩尔折射率: 113.4143 cm^3
• 极化性: 39.270206 Å^3
• 极化表面积: 52.41 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: 2.45
• LOG S: -3.03
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5