N-{2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 430642
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15-19(14-23-20(24-15)17-8-4-3-5-9-17)21(27)25-13-7-6-10-18(25)11-12-22-16(2)26/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3,(H,22,26)
• InChIKey: RQUJWVHAZSHCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(4-methyl-2-phenyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.594666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8550333
• LogD (pH = 7.4): 1.8550721
• Log P: 1.8550726
• 摩尔折射率: 115.6679 cm^3
• 极化性: 40.467106 Å^3
• 极化表面积: 75.19 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: 0.98
• LOG S: -2.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5