methyl 5-cyano-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 556101
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-14-18(20(25)26-2)10-15(11-21)19(23-14)24-9-5-7-17(12-24)27-13-16-6-3-4-8-22-16/h3-4,6,8,10,17H,5,7,9,12-13H2,1-2H3
• InChIKey: VKWCHBUZZSEVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyano-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-cyano-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylate
• Synonyms: methyl 5-cyano-2-methyl-6-[3-(2-pyridinylmethoxy)-1-piperidinyl]nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4476335
• LogD (pH = 7.4): 2.4557748
• Log P: 2.4558797
• Molar Refractivity: 101.1698 cm^3
• Polarizability: 38.31336 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.62
• LOG S: -3.07
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 6