3-[(3R,4S)-4-(dimethylamino)-1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 573602
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)19-5-8-21(9-6-19)27-15-18(13-24-27)14-26-12-11-22(25(3)4)20(16-26)7-10-23(28)29/h5-6,8-9,13,15,17,20,22H,7,10-12,14,16H2,1-4H3,(H,28,29)/t20-,22+/m1/s1
• InChIKey: DLLOGBLMBNDCND-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.94398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74583554
• LogD (pH = 7.4): 0.49038208
• Log P: 0.5712023
• 摩尔折射率: 117.8881 cm^3
• 极化性: 45.946156 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.83
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8