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

• ChemBase编号: 753501
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-23(2)18-10-11-24(13-16(18)8-9-19(25)26)14-17-12-21-22-20(17)15-6-4-3-5-7-15/h12,15-16,18H,3-11,13-14H2,1-2H3,(H,21,22)(H,25,26)/t16-,18+/m1/s1
• InChIKey: ZLHDZSFMZGXOAI-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8647878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6905683
• LogD (pH = 7.4): -0.33247897
• Log P: -0.21164039
• 摩尔折射率: 104.8167 cm^3
• 极化性: 40.465073 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -6.05
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7