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

• ChemBase编号: 697521
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-2-16-4-3-5-18(14-16)22-21(27)24-9-8-19(23-10-12-28-13-11-23)17(15-24)6-7-20(25)26/h3-5,14,17,19H,2,6-13,15H2,1H3,(H,22,27)(H,25,26)/t17-,19+/m1/s1
• InChIKey: SAMFVSNDACJIFT-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.908272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54555327
• LogD (pH = 7.4): -0.7108358
• Log P: -0.545576
• 摩尔折射率: 108.8427 cm^3
• 极化性: 41.49807 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.43
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6