3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase编号: 509900
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H29N5O3/c1-27-18-12-15(13-19(28-2)20(18)29-3)17-14-22-24-21(23-17)26-10-6-16(7-11-26)25-8-4-5-9-25/h12-14,16H,4-11H2,1-3H3
• InChIKey: SUNVXSJGQJSHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• 别名: 3-[4-(1-pyrrolidinyl)-1-piperidinyl]-5-(3,4,5-trimethoxyphenyl)-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): -1.5518452
• LogD (pH = 7.4): -0.32011774
• Log P: 1.8494608
• 摩尔折射率: 114.1061 cm^3
• 极化性: 43.946903 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: 2.02
• LOG S: -3.12
• 极化表面积: 72.84 Å^2
• 可自由旋转的化学键: 3