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

• ChemBase编号: 514586
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H26N4O/c1-15-12-16(2)23-19(22-15)13-21-20(25)18-8-6-17(7-9-18)14-24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: NEJMNKXWYZWNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.635784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8533881
• LogD (pH = 7.4): 0.8229382
• Log P: 2.380955
• 摩尔折射率: 100.6884 cm^3
• 极化性: 38.17523 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.54
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5