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

• ChemBase ID: 762921
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C27H31N5O/c33-27(12-6-9-21-7-2-1-3-8-21)30-26-13-16-29-32(26)23-14-17-31(18-15-23)20-22-19-28-25-11-5-4-10-24(22)25/h1-5,7-8,10-11,13,16,19,23,28H,6,9,12,14-15,17-18,20H2,(H,30,33)
• InChIKey: YIKJOOIXOXQYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.524356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0736955
• LogD (pH = 7.4): 2.6403174
• Log P: 4.3016257
• Molar Refractivity: 144.1518 cm^3
• Polarizability: 51.90193 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.0
• LOG S: -6.81
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 8