5-(2,4-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 400489
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H29N5O3/c1-27-17-3-4-18(20(13-17)28-2)19-14-22-24-21(23-19)26-7-5-16(6-8-26)15-25-9-11-29-12-10-25/h3-4,13-14,16H,5-12,15H2,1-2H3
• InChIKey: CMPQSNICZKBRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(2,4-dimethoxyphenyl)-3-[4-(4-morpholinylmethyl)-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): -0.5848583
• LogD (pH = 7.4): 1.1743749
• Log P: 1.8434349
• 摩尔折射率: 113.9944 cm^3
• 极化性: 43.96238 Å^3
• 极化表面积: 72.84 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.88
• 极化表面积: 72.84 Å^2
• 可自由旋转的化学键: 4