3-(1-methylpiperidin-2-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide

• ChemBase编号: 846372
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-25-16-6-5-9-18(25)10-11-21(26)23-15-13-20-22-14-12-19(24-20)17-7-3-2-4-8-17/h2-4,7-8,12,14,18H,5-6,9-11,13,15-16H2,1H3,(H,23,26)
• InChIKey: BIERVNVEOBPYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.816891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52242905
• LogD (pH = 7.4): 0.8534903
• Log P: 2.9688907
• 摩尔折射率: 104.3094 cm^3
• 极化性: 41.78754 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7