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

• ChemBase编号: 668775
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H31N3O4/c25-20(26)7-6-18-16-24(11-9-19(18)23-12-14-28-15-13-23)21(27)22-10-8-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2,(H,22,27)(H,25,26)/t18-,19+/m1/s1
• InChIKey: MGMLTYMGZYWMFU-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0472555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4914275
• LogD (pH = 7.4): -1.6547823
• Log P: -1.489093
• 摩尔折射率: 107.0097 cm^3
• 极化性: 41.58594 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.72
• LOG S: -3.51
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7