4-[2-(2,3,4-trimethoxyphenyl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 513010
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c(c(c(cc1)OC)OC)OC)c1cc(C(=O)N2CCOCC2)ccn1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H22N2O5/c1-23-16-5-4-14(17(24-2)18(16)25-3)15-12-13(6-7-20-15)19(22)21-8-10-26-11-9-21/h4-7,12H,8-11H2,1-3H3
• InChIKey: PWKUVPAKTDCBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3,4-trimethoxyphenyl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(2,3,4-trimethoxyphenyl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(2,3,4-trimethoxyphenyl)isonicotinoyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3949877
• LogD (pH = 7.4): 1.3951255
• Log P: 1.3951273
• 摩尔折射率: 96.0012 cm^3
• 极化性: 38.10652 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.67
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5