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

• ChemBase编号: 441519
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(=O)OC)cc1)NC(=O)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C22H30N4O3/c1-16(2)14-21(27)24-20-8-11-23-26(20)19-9-12-25(13-10-19)15-17-4-6-18(7-5-17)22(28)29-3/h4-8,11,16,19H,9-10,12-15H2,1-3H3,(H,24,27)
• InChIKey: QEDSBVKDEITBOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.51982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22977313
• LogD (pH = 7.4): 2.0031245
• Log P: 2.914987
• 摩尔折射率: 124.9432 cm^3
• 极化性: 43.322887 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: 2.96
• LOG S: -5.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6