N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 552759
• Molecular Formular: C22H29ClN4O
• Molecular Mass: 400.94486
• Monoisotopic Mass: 400.20298925
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H29ClN4O/c23-17-9-7-16(8-10-17)14-27-13-3-4-18(15-27)24-22(28)12-11-21-19-5-1-2-6-20(19)25-26-21/h7-10,18H,1-6,11-15H2,(H,24,28)(H,25,26)
• InChIKey: GCLQEYLVXUWEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9450065
• LogD (pH = 7.4): 3.4540603
• Log P: 3.679471
• Molar Refractivity: 114.1105 cm^3
• Polarizability: 43.647655 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -4.85
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6