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

• ChemBase ID: 646821
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1c(C(C)C)cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)16-7-5-6-8-17(16)21-20(26)23-12-11-18(22(3)4)15(13-23)9-10-19(24)25/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,26)(H,24,25)/t15-,18+/m1/s1
• InChIKey: QMJFRQCTRCNBER-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.111213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10011844
• LogD (pH = 7.4): -0.086961605
• Log P: -0.08660201
• Molar Refractivity: 104.3168 cm^3
• Polarizability: 39.675377 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.86
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6