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

• ChemBase编号: 588800
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(=O)OC)cc1)NC(=O)C1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-28-21(27)17-4-2-15(3-5-17)14-24-12-9-18(10-13-24)25-19(8-11-22-25)23-20(26)16-6-7-16/h2-5,8,11,16,18H,6-7,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: UELYSIMEPDTBQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42247757
• LogD (pH = 7.4): 1.3508762
• Log P: 2.2626598
• 摩尔折射率: 118.5659 cm^3
• 极化性: 40.75972 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: 1.85
• LOG S: -5.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6