N-(1-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase ID: 322667
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cc(cc3)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-19-8-9-24-23(16-19)20(2)25(29-24)18-31-14-11-22(12-15-31)32-26(10-13-28-32)30-27(33)17-21-6-4-3-5-7-21/h3-10,13,16,22,29H,11-12,14-15,17-18H2,1-2H3,(H,30,33)
• InChIKey: SMMSUCWGHJRZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• Synonyms: N-(1-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4181052
• LogD (pH = 7.4): 3.153123
• Log P: 4.359332
• Molar Refractivity: 144.9097 cm^3
• Polarizability: 51.739872 Å^3
• Polar Surface Area: 65.95 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: 4.0
• LOG S: -7.14
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6