methyl 3-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 422233
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C24H34N4O4/c1-30-21-6-3-18(4-7-21)24-20(15-25-26-24)17-27-10-9-22(28-11-13-32-14-12-28)19(16-27)5-8-23(29)31-2/h3-4,6-7,15,19,22H,5,8-14,16-17H2,1-2H3,(H,25,26)/t19-,22+/m0/s1
• InChIKey: RFOVIPHZDPEDNC-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 14.527598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9972786
• LogD (pH = 7.4): 0.21181968
• Log P: 2.09665
• 摩尔折射率: 124.094 cm^3
• 极化性: 49.42904 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.33
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 7