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

• ChemBase编号: 535533
• 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(c(cc1)C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H31N3O4/c1-15-3-5-18(13-16(15)2)22-21(27)24-8-7-19(23-9-11-28-12-10-23)17(14-24)4-6-20(25)26/h3,5,13,17,19H,4,6-12,14H2,1-2H3,(H,22,27)(H,25,26)/t17-,19+/m1/s1
• InChIKey: FGLOLHCDMIUUPF-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.923151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47513118
• LogD (pH = 7.4): -0.64024186
• Log P: -0.47493625
• 摩尔折射率: 109.2829 cm^3
• 极化性: 41.422825 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5