2-(4-{[2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 830250
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)NCCN1CCCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCCN1CCCC1
• InChI: InChI=1S/C17H25N5/c18-14-15-3-6-20-17(13-15)22-10-4-16(5-11-22)19-7-12-21-8-1-2-9-21/h3,6,13,16,19H,1-2,4-5,7-12H2
• InChIKey: LOCLHKVDPUBSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-{[2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-{4-[(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.096709
• LogD (pH = 7.4): -1.232614
• Log P: 1.3823712
• Molar Refractivity: 90.0813 cm^3
• Polarizability: 34.25701 Å^3
• Polar Surface Area: 55.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -1.7
• Polar Surface Area: 55.19 Å^2
• Rotatable Bonds: 5