2-methoxy-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 407761
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c(N2CC(OCc3cnccc3)CCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H20N4O2/c1-23-18-16(10-19)17(6-8-21-18)22-9-3-5-15(12-22)24-13-14-4-2-7-20-11-14/h2,4,6-8,11,15H,3,5,9,12-13H2,1H3
• InChIKey: RZPHJHLHPXYDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-[3-(3-pyridinylmethoxy)-1-piperidinyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0197747
• LogD (pH = 7.4): 2.0810392
• Log P: 2.0818894
• Molar Refractivity: 91.5384 cm^3
• Polarizability: 34.630493 Å^3
• Polar Surface Area: 71.27 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: 2.32
• LOG S: -2.51
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 5