2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-6-methoxyphenol

• ChemBase编号: 751358
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(c(OC)ccc2)O)CC1)CN(C)C)CC
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H29N5O3/c1-5-25-17(13-23(2)3)21-22-19(25)14-9-11-24(12-10-14)20(27)15-7-6-8-16(28-4)18(15)26/h6-8,14,26H,5,9-13H2,1-4H3
• InChIKey: XLWKASLSHXWCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-6-methoxyphenol
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-6-methoxyphenol
• 别名: 2-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.718975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33416992
• LogD (pH = 7.4): 1.2979093
• Log P: 1.3688941
• 摩尔折射率: 110.2968 cm^3
• 极化性: 40.967426 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.08
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6