3-[(3R,4S)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 462666
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C20H30N2O5/c1-21(2)17-9-10-22(13-15(17)6-8-20(24)25)19(23)11-14-5-7-16(26-3)12-18(14)27-4/h5,7,12,15,17H,6,8-11,13H2,1-4H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: UFVKUYZBXUBMSU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2,4-dimethoxyphenyl)acetyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.113112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7338895
• LogD (pH = 7.4): -1.7206713
• Log P: -1.7203132
• 摩尔折射率: 102.6425 cm^3
• 极化性: 40.003597 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.05
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8