1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 747864
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-16-15-23-24-19(16)17-5-8-26(9-6-17)21(27)20(18-4-3-7-22-14-18)25-10-12-28-13-11-25/h3-4,7,14-15,17,20H,2,5-6,8-13H2,1H3,(H,23,24)
• InChIKey: PRQQJJOGEMMMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl}morpholine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99994457
• LogD (pH = 7.4): 1.181365
• Log P: 1.1842295
• 摩尔折射率: 109.0335 cm^3
• 极化性: 41.661957 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.93
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5