2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase ID: 634403
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: c1(c(C#N)cccn1)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: N#Cc1cccnc1NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H24N4/c21-15-18-10-4-12-22-20(18)23-19-11-6-14-24(16-19)13-5-9-17-7-2-1-3-8-17/h1-4,7-8,10,12,19H,5-6,9,11,13-14,16H2,(H,22,23)
• InChIKey: YUHFFLGSIXTBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• Synonyms: 2-{[1-(3-phenylpropyl)-3-piperidinyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.127253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50525534
• LogD (pH = 7.4): 2.1641064
• Log P: 3.6208172
• Molar Refractivity: 99.3289 cm^3
• Polarizability: 37.476055 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -4.29
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 6