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

• ChemBase编号: 732435
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O5/c1-27-17-4-2-3-16(13-17)21-20(26)23-8-7-18(22-9-11-28-12-10-22)15(14-23)5-6-19(24)25/h2-4,13,15,18H,5-12,14H2,1H3,(H,21,26)(H,24,25)/t15-,18+/m1/s1
• InChIKey: BJHHDYNYBHLVCF-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8657327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6654576
• LogD (pH = 7.4): -1.8311933
• Log P: -1.6660627
• 摩尔折射率: 105.6637 cm^3
• 极化性: 40.441254 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.95
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6