4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 423264
• Molecular Formular: C24H33N5
• Molecular Mass: 391.55232
• Monoisotopic Mass: 391.27359608
• SMILES: N1(CC(CN(Cc2cc([nH]c2)C#N)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H33N5/c25-13-23-12-22(15-27-23)18-28(16-20-6-4-10-26-14-20)17-21-7-5-11-29(19-21)24-8-2-1-3-9-24/h4,6,10,12,14-15,21,24,27H,1-3,5,7-9,11,16-19H2
• InChIKey: YNQPDLVCSOCHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-pyrrole-2-carbonitrile
• Synonyms: 4-{[[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3552742
• LogD (pH = 7.4): 0.42594787
• Log P: 3.6056588
• Molar Refractivity: 118.5988 cm^3
• Polarizability: 45.96239 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -3.56
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7