N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 793337
• 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)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H28N4O/c1-16-13-17(2)24-20(23-16)10-11-22-21(26)15-25-12-6-9-19(14-25)18-7-4-3-5-8-18/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: UTSZOEYGUVMRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.441331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12237265
• LogD (pH = 7.4): 1.8423938
• Log P: 2.3385365
• 摩尔折射率: 104.1702 cm^3
• 极化性: 40.166195 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: 3.2
• LOG S: -4.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6