N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 540661
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-13-17(2)24-22(27-3)20(16)14-23-21(26)19-9-7-18(8-10-19)15-25-11-5-4-6-12-25/h7-10,13H,4-6,11-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: MQSLNMLOIYYWCI-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-1-ylmethyl)benzamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.81629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22717406
• LogD (pH = 7.4): 1.8702241
• Log P: 3.4277036
• 摩尔折射率: 109.5829 cm^3
• 极化性: 41.58843 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6