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

• ChemBase编号: 385852
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)CC1CN(C(C)C)CCO1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-15-12-20-21-19(15)16-5-7-22(8-6-16)18(24)11-17-13-23(14(2)3)9-10-25-17/h12,14,16-17H,4-11,13H2,1-3H3,(H,20,21)
• InChIKey: PCVFFNHITBCCIZ-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-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(4-isopropylmorpholin-2-yl)ethanone
• 别名: 2-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylmorpholine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42198017
• LogD (pH = 7.4): 1.2009107
• Log P: 1.5356352
• 摩尔折射率: 100.3695 cm^3
• 极化性: 38.49444 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.35
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5