1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 612308
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CC2OCCNC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CC1CNCCO1
• InChI: InChI=1S/C21H28N4O2/c1-15-4-2-3-5-18(15)19-14-23-24-21(19)16-6-9-25(10-7-16)20(26)12-17-13-22-8-11-27-17/h2-5,14,16-17,22H,6-13H2,1H3,(H,23,24)
• InChIKey: DAJGYXXBCGKJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1849018
• LogD (pH = 7.4): 0.5039931
• Log P: 1.581861
• 摩尔折射率: 106.4426 cm^3
• 极化性: 42.079823 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4