3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 656803
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(n(nc1c1cc(cc(c1)CCC1NCCCC1)O)C)N1CCOCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-24-20(25-8-10-27-11-9-25)22-19(23-24)16-12-15(13-18(26)14-16)5-6-17-4-2-3-7-21-17/h12-14,17,21,26H,2-11H2,1H3
• InChIKey: ODFSXWGNQWMCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[1-methyl-5-(morpholin-4-yl)-1,2,4-triazol-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.357516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0730919
• LogD (pH = 7.4): 0.74188846
• Log P: 2.3900263
• 摩尔折射率: 128.9201 cm^3
• 极化性: 40.96544 Å^3
• 极化表面积: 75.44 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: 2
• Log P: 1.71
• LOG S: -1.78
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5