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

• ChemBase ID: 722642
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5O2/c28-22(17-8-12-29-15-17)25-21-5-9-23-27(21)19-6-10-26(11-7-19)14-18-13-16-3-1-2-4-20(16)24-18/h1-5,9,13,17,19,24H,6-8,10-12,14-15H2,(H,25,28)
• InChIKey: NBQFIHPYFFMOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.6869603
• Log P: 1.6304942
• Molar Refractivity: 124.1011 cm^3
• Polarizability: 44.066696 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.381997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.084975

供应商提供(Chembridge)

• Log P: 1.47
• LOG S: -4.74
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2