N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 830926
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1cc(CN2C(C)CCCC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)Nc1cccc(c1)CN1CCCCC1C
• InChI: InChI=1S/C22H31N5O/c1-17-5-2-3-12-27(17)16-18-6-4-7-20(15-18)24-22(28)26-13-9-19(10-14-26)21-8-11-23-25-21/h4,6-8,11,15,17,19H,2-3,5,9-10,12-14,16H2,1H3,(H,23,25)(H,24,28)
• InChIKey: PVERKIKIRYWBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.036329668
• LogD (pH = 7.4): 1.6288828
• Log P: 3.238357
• Molar Refractivity: 114.5697 cm^3
• Polarizability: 43.06704 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -4.18
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4