N-{1-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 352652
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O/c30-24(18-6-2-1-3-7-18)27-23-10-13-26-29(23)20-11-14-28(15-12-20)17-19-16-25-22-9-5-4-8-21(19)22/h1-10,13,16,20,25H,11-12,14-15,17H2,(H,27,30)
• InChIKey: RNQCLGPFXJQOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20491493
• LogD (pH = 7.4): 1.7720872
• Log P: 3.432323
• Molar Refractivity: 130.8984 cm^3
• Polarizability: 46.339214 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -5.5
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5