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

• ChemBase ID: 367532
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C27H31N5O/c33-27(12-6-9-21-7-2-1-3-8-21)30-26-13-16-28-32(26)24-14-17-31(18-15-24)20-23-19-22-10-4-5-11-25(22)29-23/h1-5,7-8,10-11,13,16,19,24,29H,6,9,12,14-15,17-18,20H2,(H,30,33)
• InChIKey: CPBYILZXWDPQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.0
• LOG S: -7.06
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.5060322
• LogD (pH = 7.4): 3.2779608
• Log P: 4.2216268
• Molar Refractivity: 144.0293 cm^3
• Polarizability: 51.902107 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.522719
• H Acceptors: 3