3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 862928
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(nn(c1C)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H33N5O3/c1-14-19(15(2)23(4)21-14)20(28)25-8-7-17(16(13-25)5-6-18(26)27)24-11-9-22(3)10-12-24/h16-17H,5-13H2,1-4H3,(H,26,27)/t16-,17+/m1/s1
• InChIKey: CODVMHXKAGJULN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(trimethylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6549191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7829041
• LogD (pH = 7.4): -2.791596
• Log P: -2.7795713
• 摩尔折射率: 120.3594 cm^3
• 极化性: 41.34228 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.66
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5