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

• ChemBase编号: 360072
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H26N4O3/c1-31-24(30)19-10-8-18(9-11-19)16-27-13-3-5-20(17-27)23(29)26-21-6-2-7-22(15-21)28-14-4-12-25-28/h2,4,6-12,14-15,20H,3,5,13,16-17H2,1H3,(H,26,29)
• InChIKey: XJRHAHBVEHAJEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68371046
• LogD (pH = 7.4): 2.4052415
• Log P: 3.667258
• 摩尔折射率: 121.4929 cm^3
• 极化性: 46.30011 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6