4-({4-methyl-5-[1-(piperidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 752373
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCOCC1
• InChI: InChI=1S/C18H32N6O/c1-22-17(14-23-10-12-25-13-11-23)20-21-18(22)15-4-8-24(9-5-15)16-2-6-19-7-3-16/h15-16,19H,2-14H2,1H3
• InChIKey: INRCINNCECSVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(piperidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(piperidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.2699046
• LogD (pH = 7.4): -4.0129166
• Log P: -0.8324883
• Molar Refractivity: 101.3933 cm^3
• Polarizability: 38.654873 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.37
• LOG S: -1.05
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 4