2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase ID: 494897
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(c(C#N)cccn1)Oc1cc(c(CN2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1ncccc1C#N
• InChI: InChI=1S/C18H19N3O2/c1-22-17-11-16(23-18-14(12-19)5-4-8-20-18)7-6-15(17)13-21-9-2-3-10-21/h4-8,11H,2-3,9-10,13H2,1H3
• InChIKey: XGCQTCXXSNGDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• Synonyms: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18210919
• LogD (pH = 7.4): 1.9540976
• Log P: 2.8959372
• Molar Refractivity: 88.7239 cm^3
• Polarizability: 34.112633 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -2.12
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 5