5-(3,4-dimethoxyphenyl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 518095
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(nc(c2cc(c(cc2)OC)OC)cnn1)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H25N5O3/c1-28-20-9-8-16(12-21(20)29-2)19-13-24-26-22(25-19)27-11-5-7-18(14-27)30-15-17-6-3-4-10-23-17/h3-4,6,8-10,12-13,18H,5,7,11,14-15H2,1-2H3
• InChIKey: MPOMRANHAHCRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(3,4-dimethoxyphenyl)-3-[3-(2-pyridinylmethoxy)-1-piperidinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.5731509
• LogD (pH = 7.4): 2.5812855
• Log P: 2.5813901
• 摩尔折射率: 114.839 cm^3
• 极化性: 44.48721 Å^3
• 极化表面积: 82.49 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: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.29
• 极化表面积: 82.49 Å^2
• 可自由旋转的化学键: 5