3,4,5-trimethoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzamide

• ChemBase编号: 401384
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c(cc(C(=O)NCC2=CCCN(C2)C)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1=CCCN(C1)C
• InChI: InChI=1S/C17H24N2O4/c1-19-7-5-6-12(11-19)10-18-17(20)13-8-14(21-2)16(23-4)15(9-13)22-3/h6,8-9H,5,7,10-11H2,1-4H3,(H,18,20)
• InChIKey: DIUOHKFLKNKVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzamide
• IUPAC传统名: 3,4,5-trimethoxy-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]benzamide
• 别名: 3,4,5-trimethoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.370922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8680987
• LogD (pH = 7.4): -0.09947115
• Log P: 0.890237
• 摩尔折射率: 90.3108 cm^3
• 极化性: 34.17504 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.02
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6