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

• ChemBase编号: 670335
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(c(cc1)OC)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H34N2O4/c1-17-14-18(4-6-21(17)26-2)15-23-9-8-20(24-10-12-28-13-11-24)19(16-23)5-7-22(25)27-3/h4,6,14,19-20H,5,7-13,15-16H2,1-3H3/t19-,20+/m0/s1
• InChIKey: UKNYPBFIBJJZJJ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -1.39

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8491228
• LogD (pH = 7.4): 0.4466196
• Log P: 2.2728117
• 摩尔折射率: 110.6836 cm^3
• 极化性: 43.44263 Å^3
• 极化表面积: 51.24 Å^2