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

• ChemBase ID: 324421
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(cc[nH]1)CN1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1n[nH]cc1)NCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-22(24-15-17-3-2-9-23-14-17)18-4-1-5-21(13-18)29-20-7-11-27(12-8-20)16-19-6-10-25-26-19/h1-6,9-10,13-14,20H,7-8,11-12,15-16H2,(H,24,28)(H,25,26)
• InChIKey: LKGHRENZGLDCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.015092523
• LogD (pH = 7.4): 1.3966564
• Log P: 1.5336267
• Molar Refractivity: 112.1809 cm^3
• Polarizability: 42.61692 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.89
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7