methyl 4-[(3-{[4-(1H-pyrazol-5-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 786834
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C(=O)(C1CN(Cc2ccc(C(=O)OC)cc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C24H26N4O3/c1-31-24(30)19-6-4-17(5-7-19)15-28-14-2-3-20(16-28)23(29)26-21-10-8-18(9-11-21)22-12-13-25-27-22/h4-13,20H,2-3,14-16H2,1H3,(H,25,27)(H,26,29)
• InChIKey: UQELNZLKSSJIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48474017
• LogD (pH = 7.4): 2.2116404
• Log P: 3.45285
• 摩尔折射率: 121.8323 cm^3
• 极化性: 46.973946 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 4.13
• LOG S: -5.32
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6