2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 366856
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C21H36N4O3/c1-4-19-16(2)22-25(17(19)3)15-21(27)24-8-7-20(18(14-24)6-5-11-26)23-9-12-28-13-10-23/h18,20,26H,4-15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: DUPNPQBRXLQEDX-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-{(3R*,4S*)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6201499
• LogD (pH = 7.4): 0.08283202
• Log P: 0.54850817
• 摩尔折射率: 122.1177 cm^3
• 极化性: 42.649208 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.1
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7