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

• ChemBase ID: 355107
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[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)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C19H25N5O3/c1-23(2)16-9-10-24(11-13(16)7-8-17(25)26)19(27)15-6-4-3-5-14(15)18-20-12-21-22-18/h3-6,12-13,16H,7-11H2,1-2H3,(H,25,26)(H,20,21,22)/t13-,16+/m1/s1
• InChIKey: XLSPHIBRPJASPO-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.14468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6504338
• LogD (pH = 7.4): -1.6521262
• Log P: -1.6406996
• Molar Refractivity: 113.9373 cm^3
• Polarizability: 39.108593 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.5
• LOG S: -2.79
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 6