2-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase ID: 398995
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C1(c2ncc(cc2)C)(CN2CCC(Oc3ncccn3)CC2)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H29N5O/c1-17-3-4-19(25-15-17)21(7-11-22-12-8-21)16-26-13-5-18(6-14-26)27-20-23-9-2-10-24-20/h2-4,9-10,15,18,22H,5-8,11-14,16H2,1H3
• InChIKey: XWGNDSSSBXEXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC Traditional name: 2-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• Synonyms: 2-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.3129272
• LogD (pH = 7.4): -1.8559433
• Log P: 1.8954194
• Molar Refractivity: 106.5624 cm^3
• Polarizability: 41.4599 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -2.14
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5