3-[(3R,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 380161
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C21H30N2O5/c24-15-17-3-1-16(2-4-17)13-20(25)23-8-7-19(22-9-11-28-12-10-22)18(14-23)5-6-21(26)27/h1-4,18-19,24H,5-15H2,(H,26,27)/t18-,19+/m1/s1
• InChIKey: LXTLCCOPVKAJGF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-4-morpholin-4-ylpiperidin-3-yl)propanoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.0006223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3372529
• LogD (pH = 7.4): -2.4934163
• Log P: -2.3354373
• 摩尔折射率: 105.6065 cm^3
• 极化性: 41.074398 Å^3
• 极化表面积: 90.31 Å^2