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

• ChemBase编号: 636431
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(Oc2ccccc2)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-30-26(29)11-10-22-20-27(13-12-25(22)28-14-16-31-17-15-28)19-21-6-5-9-24(18-21)32-23-7-3-2-4-8-23/h2-9,18,22,25H,10-17,19-20H2,1H3/t22-,25+/m0/s1
• InChIKey: OOQFSLUDLWUHPO-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59104997
• LogD (pH = 7.4): 1.77044
• Log P: 3.4173486
• 摩尔折射率: 125.42 cm^3
• 极化性: 49.48897 Å^3
• 极化表面积: 51.24 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: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.46
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8