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

• ChemBase编号: 592652
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H28N4O/c1-16-14-17(2)24-20(23-16)10-11-22-21(26)19-8-6-18(7-9-19)15-25-12-4-3-5-13-25/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: CNWOLLQGSHJSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.930345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6638236
• LogD (pH = 7.4): 1.0125124
• Log P: 2.5717354
• 摩尔折射率: 105.3878 cm^3
• 极化性: 40.019505 Å^3
• 极化表面积: 58.12 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: 2.36
• LOG S: -3.79
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6