N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 414649
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-33-25(19-7-3-2-4-8-19)26(32)29-24-11-14-27-31(24)22-12-15-30(16-13-22)18-21-17-20-9-5-6-10-23(20)28-21/h2-11,14,17,22,25,28H,12-13,15-16,18H2,1H3,(H,29,32)
• InChIKey: XUNDRADRJINRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5457327
• LogD (pH = 7.4): 2.3177073
• Log P: 3.2604575
• Molar Refractivity: 140.9167 cm^3
• Polarizability: 50.717384 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -5.77
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 6