3-[(3R,4S)-4-(dimethylamino)-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 789179
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C16H28N4O4S/c1-4-10-20-15(7-9-17-20)25(23,24)19-11-8-14(18(2)3)13(12-19)5-6-16(21)22/h7,9,13-14H,4-6,8,10-12H2,1-3H3,(H,21,22)/t13-,14+/m1/s1
• InChIKey: MWULMYXZPUUSLV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-propylpyrazol-3-ylsulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3895004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2354565
• LogD (pH = 7.4): -2.2337635
• Log P: -2.2331734
• 摩尔折射率: 106.1735 cm^3
• 极化性: 37.67379 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -4.41
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7