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

• ChemBase编号: 376050
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(F)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O3/c1-25-20(24)6-5-17-15-22(14-16-3-2-4-18(21)13-16)8-7-19(17)23-9-11-26-12-10-23/h2-4,13,17,19H,5-12,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: XKVZFPNWMLBBDI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(3-fluorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.800792
• LogD (pH = 7.4): 0.6140897
• Log P: 2.0597634
• 摩尔折射率: 99.3956 cm^3
• 极化性: 38.826187 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.08
• LOG S: -1.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6