2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase ID: 516123
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(c3nccc(C#N)c3)CC2)cc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N4O2/c23-16-17-7-10-24-21(15-17)25-13-8-20(9-14-25)28-19-5-3-18(4-6-19)22(27)26-11-1-2-12-26/h3-7,10,15,20H,1-2,8-9,11-14H2
• InChIKey: VKZWOQSBJTWCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-4-carbonitrile
• Synonyms: 2-{4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6699793
• LogD (pH = 7.4): 2.6701696
• Log P: 2.670172
• Molar Refractivity: 108.7618 cm^3
• Polarizability: 40.6205 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.99
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4