4-{[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 684347
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(cc[nH]1)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1n[nH]cc1)NCc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c28-22(24-15-18-3-1-2-11-23-18)17-4-6-20(7-5-17)29-21-9-13-27(14-10-21)16-19-8-12-25-26-19/h1-8,11-12,21H,9-10,13-16H2,(H,24,28)(H,25,26)
• InChIKey: JSOYGYAXYPYIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-{[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-{[1-(1H-pyrazol-3-ylmethyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.11291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.096314415
• LogD (pH = 7.4): 1.4718542
• Log P: 1.6150986
• Molar Refractivity: 111.6587 cm^3
• Polarizability: 42.617138 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: -4.11
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7