4-[5-(3-methoxyphenoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 829401
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1nc(nn1C1CCN(CC1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-13-18-17(12-23-16-6-4-5-15(11-16)22-3)21(19-13)14-7-9-20(2)10-8-14/h4-6,11,14H,7-10,12H2,1-3H3
• InChIKey: YGBMLWITMHHWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methoxyphenoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(3-methoxyphenoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-{5-[(3-methoxyphenoxy)methyl]-3-methyl-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): -1.2777556
• LogD (pH = 7.4): 0.4864993
• Log P: 1.7193778
• 摩尔折射率: 101.077 cm^3
• 极化性: 34.41235 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: 1.65
• LOG S: -1.91
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5