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

• ChemBase编号: 449898
• 分子式: C18H28ClN5O3
• 平均质量: 397.89962
• 单一同位素质量: 397.18806746
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(cn(n1)C)Cl
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H28ClN5O3/c1-21-7-9-23(10-8-21)15-5-6-24(11-13(15)3-4-16(25)26)18(27)17-14(19)12-22(2)20-17/h12-13,15H,3-11H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
• InChIKey: MLTACXUIKVIZHQ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6666145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.123466
• LogD (pH = 7.4): -2.1338143
• Log P: -2.120176
• 摩尔折射率: 115.051 cm^3
• 极化性: 39.791046 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: -0.9
• LOG S: -2.64
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5