3-[(3R,4S)-4-(dimethylamino)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 786998
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1C[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)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H25N5O3/c1-22(2)16-9-10-23(11-14(16)7-8-18(25)26)19(27)15-5-3-4-6-17(15)24-13-20-12-21-24/h3-6,12-14,16H,7-11H2,1-2H3,(H,25,26)/t14-,16+/m1/s1
• InChIKey: GCQPYUUGZPBXSE-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.072558
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9981985
• LogD (pH = 7.4): -1.9862123
• Log P: -1.9858294
• Molar Refractivity: 103.2005 cm^3
• Polarizability: 39.10234 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -2.94
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6