methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate

• ChemBase编号: 373744
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: c1(CN2C[C@@H]([C@@H](CC2)N(C)C)CCC(=O)OC)c(F)cccc1F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H26F2N2O2/c1-21(2)17-9-10-22(11-13(17)7-8-18(23)24-3)12-14-15(19)5-4-6-16(14)20/h4-6,13,17H,7-12H2,1-3H3/t13-,17+/m0/s1
• InChIKey: CUILZECLLOFRDO-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,6-difluorobenzyl)-4-(dimethylamino)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5639759
• LogD (pH = 7.4): -0.42349795
• Log P: 2.4209657
• 摩尔折射率: 90.5375 cm^3
• 极化性: 34.861897 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5