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

• ChemBase编号: 860572
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n(nc(n1)Cc1cc(Cl)ccc1)C1CCN(CC1)C)C1COCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1C1CCOC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-23-8-5-17(6-9-23)24-19(15-7-10-25-13-15)21-18(22-24)12-14-3-2-4-16(20)11-14/h2-4,11,15,17H,5-10,12-13H2,1H3
• InChIKey: BSXXFCNFWYJRCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18430421
• LogD (pH = 7.4): 1.576757
• Log P: 2.8275805
• 摩尔折射率: 112.1741 cm^3
• 极化性: 38.492336 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4