3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 468778
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@H]([C@H](N2CCOCC2)CC1)O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H28N4O3/c1-12-13(2)18-19-14(12)3-4-17(23)21-6-5-15(16(22)11-21)20-7-9-24-10-8-20/h15-16,22H,3-11H2,1-2H3,(H,18,19)/t15-,16-/m1/s1
• InChIKey: RXCKSGQFQVWODR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

Provided by Chembridge

• LOG S: -2.91
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.06

JChem

• 摩尔折射率: 92.6594 cm^3
• 极化性: 35.382812 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.192193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7942095
• LogD (pH = 7.4): -0.43743005
• Log P: -0.29493406