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

• ChemBase ID: 430191
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(NC1CN(Cc2ncccc2)CCC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(17-6-3-5-16(11-17)18-12-23-24-13-18)25-20-8-4-10-26(15-20)14-19-7-1-2-9-22-19/h1-3,5-7,9,11-13,20H,4,8,10,14-15H2,(H,23,24)(H,25,27)
• InChIKey: MNBMSDGRBKCTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9331372
• LogD (pH = 7.4): 2.0064957
• Log P: 2.071453
• Molar Refractivity: 106.0205 cm^3
• Polarizability: 41.474422 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -4.04
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5