N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 596150
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C21H27N3O2/c1-14-11-15(2)24-21(26-3)19(14)13-23-20(25)17-8-6-16(7-9-17)18-5-4-10-22-12-18/h6-9,11,18,22H,4-5,10,12-13H2,1-3H3,(H,23,25)
• InChIKey: MBZSUSIKHDPBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.017697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4259421
• LogD (pH = 7.4): 0.3117103
• Log P: 2.8189592
• 摩尔折射率: 104.2422 cm^3
• 极化性: 39.669907 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.59
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5