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

• ChemBase ID: 370304
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1(c(nnc1C1CCN(CC1)CC#CCC)CN1CCOCC1)C
• Canonical SMILES: CCC#CCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H29N5O/c1-3-4-5-8-22-9-6-16(7-10-22)18-20-19-17(21(18)2)15-23-11-13-24-14-12-23/h16H,3,6-15H2,1-2H3
• InChIKey: DEWLDSQCUYIJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(pent-2-yn-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(pent-2-yn-1-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-{[4-methyl-5-(1-pent-2-yn-1-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.355597
• LogD (pH = 7.4): 0.45481503
• Log P: 1.0328354
• Molar Refractivity: 98.9189 cm^3
• Polarizability: 36.758114 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -1.92
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6