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

• ChemBase ID: 496626
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)N2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H30N6O2/c1-21-16(14-22-9-11-26-12-10-22)19-20-17(21)15-5-4-8-24(13-15)18(25)23-6-2-3-7-23/h15H,2-14H2,1H3
• InChIKey: JNPPHZCYMNPJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({4-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6402396
• LogD (pH = 7.4): -0.5747429
• Log P: -0.5738406
• Molar Refractivity: 101.3652 cm^3
• Polarizability: 38.058804 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.52
• LOG S: -2.29
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3