3-(2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 619150
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: n1(c(CN2CC(CCC2)CCN)ccc1)c1cc(C#N)ccc1
• Canonical SMILES: NCCC1CCCN(C1)Cc1cccn1c1cccc(c1)C#N
• InChI: InChI=1S/C19H24N4/c20-9-8-16-5-2-10-22(14-16)15-19-7-3-11-23(19)18-6-1-4-17(12-18)13-21/h1,3-4,6-7,11-12,16H,2,5,8-10,14-15,20H2
• InChIKey: RXDALJMTFGJOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}pyrrol-1-yl)benzonitrile
• Synonyms: 3-(2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.565863
• LogD (pH = 7.4): -1.6856261
• Log P: 2.7686057
• Molar Refractivity: 104.753 cm^3
• Polarizability: 37.251884 Å^3
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -2.66
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 5