3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 860841
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1ccc(c(c1CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C)F)F
• InChI: InChI=1S/C18H26F2N2O3/c1-21(2)15-8-9-22(10-12(15)4-7-17(23)24)11-13-16(25-3)6-5-14(19)18(13)20/h5-6,12,15H,4,7-11H2,1-3H3,(H,23,24)/t12-,15+/m1/s1
• InChIKey: SOOIBZSHJSRYNP-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.6481261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0442432
• LogD (pH = 7.4): -0.6228971
• Log P: -0.6173637
• 摩尔折射率: 92.2316 cm^3
• 极化性: 35.3326 Å^3
• 极化表面积: 53.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.52
• 极化表面积: 53.01 Å^2