methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase编号: 467169
• 分子式: C21H29F3N2O3
• 平均质量: 414.4617696
• 单一同位素质量: 414.21302746
• SMILES: C(c1cc(CN2C[C@@H]([C@H](N3CCOCC3)CC2)CCC(=O)OC)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N2O3/c1-28-20(27)6-5-17-15-25(8-7-19(17)26-9-11-29-12-10-26)14-16-3-2-4-18(13-16)21(22,23)24/h2-4,13,17,19H,5-12,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: KBMOGDOPPSXWBI-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8874906
• LogD (pH = 7.4): 1.5627416
• Log P: 2.79491
• 摩尔折射率: 105.1529 cm^3
• 极化性: 40.20284 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6