3-[(3R,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 481031
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H30N4O4/c1-3-15-12-17(27-20-15)19(26)23-7-6-16(14(13-23)4-5-18(24)25)22-10-8-21(2)9-11-22/h12,14,16H,3-11,13H2,1-2H3,(H,24,25)/t14-,16+/m1/s1
• InChIKey: MPKPWCBTACVWKW-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(3-ethylisoxazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.46
• LOG S: -2.02
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.4277368
• LogD (pH = 7.4): -2.43321
• Log P: -2.420377
• 摩尔折射率: 102.2527 cm^3
• 极化性: 38.86824 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.002217
• 质子受体: 6