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

• ChemBase ID: 573602
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl]propanoic acid
• Synonyms: 3-((3R*,4S*)-4-(dimethylamino)-1-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.94398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74583554
• LogD (pH = 7.4): 0.49038208
• Log P: 0.5712023
• Molar Refractivity: 117.8881 cm^3
• Polarizability: 45.946156 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -6.83
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8