1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 714024
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-30-21-13-20(25-16-26-21)27-11-7-19(8-12-27)28-10-4-5-17(15-28)22(29)24-14-18-6-2-3-9-23-18/h2-3,6,9,13,16-17,19H,4-5,7-8,10-12,14-15H2,1H3,(H,24,29)
• InChIKey: NIWDRYVSFDNCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053547
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9860501
• LogD (pH = 7.4): -0.59455824
• Log P: 1.4498534
• Molar Refractivity: 116.5725 cm^3
• Polarizability: 44.271523 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: 0.98
• LOG S: -1.73
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6