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

• ChemBase编号: 555540
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C(OC)C)CC1CCCCC1
• Canonical SMILES: COC(c1nc(nn1CC1CCCCC1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C19H34N4O/c1-15(24-3)19-20-18(13-16-9-11-22(2)12-10-16)21-23(19)14-17-7-5-4-6-8-17/h15-17H,4-14H2,1-3H3
• InChIKey: ALGCACRAUBLZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.3179562
• 摩尔折射率: 110.1943 cm^3
• 极化性: 38.1574 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10530527
• LogD (pH = 7.4): 1.7933228

Provided by Chembridge

• Log P: 3.29
• LOG S: -3.44
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0