3-[(3R,4S)-1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 528411
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(cn(nc1)C=C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: C=Cn1ncc(c1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H31N5O2/c1-3-24-14-16(12-20-24)13-22-7-6-18(17(15-22)4-5-19(25)26)23-10-8-21(2)9-11-23/h3,12,14,17-18H,1,4-11,13,15H2,2H3,(H,25,26)/t17-,18+/m1/s1
• InChIKey: LCBKHXWTJVBEHR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(1-ethenylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 1.8181556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9909742
• LogD (pH = 7.4): -2.3348916
• Log P: -2.1045244
• 摩尔折射率: 113.9813 cm^3
• 极化性: 40.063858 Å^3
• 极化表面积: 64.84 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: -0.04
• LOG S: -3.87
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7