N1,N1-dimethyl-N4-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-1,4-dicarboxamide

• ChemBase编号: 527403
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(c(c(cn1)C(NC(=O)C1CCN(C(=O)N(C)C)CC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H31N5O2/c1-15-8-6-7-9-20(15)27-17(3)19(14-23-27)16(2)24-21(28)18-10-12-26(13-11-18)22(29)25(4)5/h6-9,14,16,18H,10-13H2,1-5H3,(H,24,28)
• InChIKey: LMTAQGJBCSNWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1,4-piperidinedicarboxamide

理论计算性质

JChem

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.530249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.96047
• LogD (pH = 7.4): 1.9605627
• Log P: 1.9605639
• 摩尔折射率: 115.4142 cm^3
• 极化性: 44.008224 Å^3

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.32