methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 445820
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C23H30N2O5/c1-28-22(26)7-6-17-14-24(9-8-20(17)25-10-12-29-13-11-25)15-18-16-30-21-5-3-2-4-19(21)23(18)27/h2-5,16-17,20H,6-15H2,1H3/t17-,20+/m0/s1
• InChIKey: PGIHJEZSTBCQSF-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2345368
• LogD (pH = 7.4): 0.81292444
• Log P: 1.4954252
• 摩尔折射率: 113.7252 cm^3
• 极化性: 44.454918 Å^3
• 极化表面积: 68.31 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: 7
• 质子供体: 0
• Log P: 1.18
• LOG S: -0.69
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6