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

• ChemBase编号: 637046
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C21H31N3O4/c1-22(18-5-3-2-4-6-18)16-20(25)24-10-9-19(23-11-13-28-14-12-23)17(15-24)7-8-21(26)27/h2-6,17,19H,7-16H2,1H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: YIJCHROZOHFHSM-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9485023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6274257
• LogD (pH = 7.4): -1.7843521
• Log P: -1.6264839
• 摩尔折射率: 107.9962 cm^3
• 极化性: 41.591118 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.12
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7