1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 580917
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)[C@H]2Nc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)[C@@H]1Cc2c(N1)cccc2)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-13-11-20-23(12-13)19(18(25)26)6-8-22(9-7-19)17(24)16-10-14-4-2-3-5-15(14)21-16/h2-5,11-12,16,21H,6-10H2,1H3,(H,25,26)/t16-/m0/s1
• InChIKey: QNXOXGIOPLEQMT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2S)-2,3-dihydro-1H-indol-2-ylcarbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7373643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5038378
• LogD (pH = 7.4): -2.0227473
• Log P: 1.1541657
• Molar Refractivity: 108.5969 cm^3
• Polarizability: 36.503036 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.83
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3