3,5-dimethyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 314554
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H26N4O/c1-14-4-5-19-18(10-14)16(3)20(23-19)21(26)24-8-6-17(7-9-24)13-25-12-15(2)11-22-25/h4-5,10-12,17,23H,6-9,13H2,1-3H3
• InChIKey: AQESFCYOENZXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3,5-dimethyl-2-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3,5-dimethyl-2-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5284853
• LogD (pH = 7.4): 3.5286071
• Log P: 3.5286088
• Molar Refractivity: 116.2598 cm^3
• Polarizability: 40.315353 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.09
• LOG S: -3.54
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3