methyl 4-({4-[5-(2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 474081
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(=O)OC)cc1)NC(=O)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-32-25(31)21-9-7-20(8-10-21)18-28-15-12-22(13-16-28)29-23(11-14-26-29)27-24(30)17-19-5-3-2-4-6-19/h2-11,14,22H,12-13,15-18H2,1H3,(H,27,30)
• InChIKey: BLAPSKKTRPSITL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63209194
• LogD (pH = 7.4): 2.4054465
• Log P: 3.3172033
• 摩尔折射率: 135.8886 cm^3
• 极化性: 47.386795 Å^3
• 极化表面积: 76.46 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: 3.04
• LOG S: -6.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7