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

• ChemBase ID: 341723
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O2/c1-30-21-12-20(25-16-26-21)27-10-6-19(7-11-27)28-9-3-5-18(15-28)22(29)24-14-17-4-2-8-23-13-17/h2,4,8,12-13,16,18-19H,3,5-7,9-11,14-15H2,1H3,(H,24,29)
• InChIKey: AOWQSDMBPWSWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172042
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1253626
• LogD (pH = 7.4): -0.6986581
• Log P: 1.3683815
• Molar Refractivity: 117.0947 cm^3
• Polarizability: 44.270687 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