1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 679080
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-30-20-7-11-24-22(26-20)27-13-8-19(9-14-27)28-12-4-5-17(16-28)21(29)25-15-18-6-2-3-10-23-18/h2-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,1H3,(H,25,29)
• InChIKey: CTHVZPIKXFVVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(4-methoxypyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039585
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8658153
• LogD (pH = 7.4): -0.45074213
• Log P: 1.5341818
• Molar Refractivity: 116.205 cm^3
• Polarizability: 44.275795 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -2.65
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6