3-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-ol

• ChemBase编号: 727653
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)c1nncc(n1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H26N4O3/c1-25-15-7-8-16(18(11-15)26-2)17-12-20-22-19(21-17)23-9-3-5-14(13-23)6-4-10-24/h7-8,11-12,14,24H,3-6,9-10,13H2,1-2H3
• InChIKey: DSSWDMXUKSDFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-ol
• IUPAC传统名: 3-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-ol
• 别名: 3-{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.24228
• LogD (pH = 7.4): 2.2423255
• Log P: 2.2423263
• 摩尔折射率: 102.3951 cm^3
• 极化性: 39.407898 Å^3
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.99
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 5