benzyl 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)formamido]methyl}piperidine-1-carboxylate

• ChemBase编号: 844795
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(nn(c1)C)C)C(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cn(nc1C)C)OCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-15-18(13-23(2)22-15)19(25)21-11-17-9-6-10-24(12-17)20(26)27-14-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H,21,25)
• InChIKey: QPORWODQGIKKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)formamido]methyl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-{[(1,3-dimethylpyrazol-4-yl)formamido]methyl}piperidine-1-carboxylate
• 别名: benzyl 3-({[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}methyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.501109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7062682
• LogD (pH = 7.4): 1.7064124
• Log P: 1.7064146
• 摩尔折射率: 114.2057 cm^3
• 极化性: 39.01363 Å^3
• 极化表面积: 76.46 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: 1.86
• LOG S: -3.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6