benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate

• ChemBase编号: 547933
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(nc(nc1)NCC1CN(C(=O)OCc2ccccc2)CCC1)C)C(=O)C
• Canonical SMILES: O=C(N1CCCC(C1)CNc1ncc(c(n1)C)C(=O)C)OCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-15-19(16(2)26)12-23-20(24-15)22-11-18-9-6-10-25(13-18)21(27)28-14-17-7-4-3-5-8-17/h3-5,7-8,12,18H,6,9-11,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: ONTULAVXJPJHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
• 别名: benzyl 3-{[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.969542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9878579
• LogD (pH = 7.4): 1.9899132
• Log P: 1.9899395
• 摩尔折射率: 108.5341 cm^3
• 极化性: 40.68787 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.13
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7