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

• ChemBase编号: 346636
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C21H30N2O5/c1-27-19-5-3-2-4-16(19)14-20(24)23-9-8-18(22-10-12-28-13-11-22)17(15-23)6-7-21(25)26/h2-5,17-18H,6-15H2,1H3,(H,25,26)/t17-,18+/m1/s1
• InChIKey: WORAOTNKMVRIDV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9032907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7379504
• LogD (pH = 7.4): -1.8954561
• Log P: -1.737686
• 摩尔折射率: 105.2538 cm^3
• 极化性: 41.135292 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.98
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7