6-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

• ChemBase ID: 834914
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: n1c(Oc2c(cc(CN3CCCC3)cc2)Cl)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)Oc1ccc(cc1Cl)CN1CCCC1
• InChI: InChI=1S/C17H16ClN3O/c18-15-10-13(12-21-8-1-2-9-21)6-7-16(15)22-17-5-3-4-14(11-19)20-17/h3-7,10H,1-2,8-9,12H2
• InChIKey: BIWGVWDSJFQKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• Synonyms: 6-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6628131
• LogD (pH = 7.4): 3.414643
• Log P: 4.0435038
• Molar Refractivity: 86.6935 cm^3
• Polarizability: 33.484554 Å^3
• Polar Surface Area: 49.15 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: 2.89
• LOG S: -3.21
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4