methyl 3-[(3S,4R)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 641940
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C25H36N4O4/c1-19-22(25(31)29(26(19)2)21-7-5-4-6-8-21)18-27-12-11-23(28-13-15-33-16-14-28)20(17-27)9-10-24(30)32-3/h4-8,20,23H,9-18H2,1-3H3/t20-,23+/m0/s1
• InChIKey: JPBJLROXUFDCAE-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1173882
• LogD (pH = 7.4): -0.84436315
• Log P: 1.0449165
• 摩尔折射率: 128.8539 cm^3
• 极化性: 49.736153 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -1.3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 7