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

• ChemBase编号: 637760
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)NCC2CN(CCC2)C)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)NCC1CCCN(C1)C)OC
• InChI: InChI=1S/C17H26N2O4/c1-19-7-5-6-12(11-19)10-18-17(20)13-8-15(22-3)16(23-4)9-14(13)21-2/h8-9,12H,5-7,10-11H2,1-4H3,(H,18,20)
• InChIKey: XAJGKJUVMXYLGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0384114
• LogD (pH = 7.4): -0.39720148
• Log P: 1.1035119
• 摩尔折射率: 89.593 cm^3
• 极化性: 34.419434 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: 1.14
• LOG S: -2.52
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6