methyl 5-(2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase编号: 430020
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCCC(=O)OC)CCCC2)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H30N4O4/c1-16-15-17(2)27(25-16)19-12-10-18(11-13-19)24-23(30)20-7-4-5-14-26(20)21(28)8-6-9-22(29)31-3/h10-13,15,20H,4-9,14H2,1-3H3,(H,24,30)
• InChIKey: JWDJXSNMNORJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC传统名: methyl 5-(2-{[4-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• 别名: methyl 5-[2-({[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]amino}carbonyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2224324
• LogD (pH = 7.4): 2.2237303
• Log P: 2.2237468
• 摩尔折射率: 118.8748 cm^3
• 极化性: 45.48124 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.34
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7