3-[(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 596521
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H34N2O4/c1-17-13-18(2)15-19(14-17)3-5-22(26)25-8-7-21(24-9-11-29-12-10-24)20(16-25)4-6-23(27)28/h13-15,20-21H,3-12,16H2,1-2H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: LVLDFOCOTDSLBI-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1223454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08252999
• LogD (pH = 7.4): -0.23641682
• Log P: -0.078214265
• 摩尔折射率: 113.474 cm^3
• 极化性: 43.965744 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.36
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7