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

• ChemBase ID: 738293
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n1n(ccc1)CCCNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCCn1cccn1
• InChI: InChI=1S/C24H29N5O2/c30-24(26-13-3-15-29-16-4-14-27-29)20-6-8-22(9-7-20)31-23-10-17-28(18-11-23)19-21-5-1-2-12-25-21/h1-2,4-9,12,14,16,23H,3,10-11,13,15,17-19H2,(H,26,30)
• InChIKey: OQKQTORWIIGQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13192394
• LogD (pH = 7.4): 1.5972595
• Log P: 1.7945102
• Molar Refractivity: 131.7387 cm^3
• Polarizability: 46.302036 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -5.03
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9