N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 397786
• Molecular Formular: C26H29N5O
• Molecular Mass: 427.54136
• Monoisotopic Mass: 427.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H29N5O/c32-26(11-10-20-6-2-1-3-7-20)29-25-12-15-27-31(25)23-13-16-30(17-14-23)19-22-18-21-8-4-5-9-24(21)28-22/h1-9,12,15,18,23,28H,10-11,13-14,16-17,19H2,(H,29,32)
• InChIKey: SRVNUDPTPJAWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0614696
• LogD (pH = 7.4): 2.8333983
• Log P: 3.7770581
• Molar Refractivity: 139.4283 cm^3
• Polarizability: 50.0561 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -6.76
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 7