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

• ChemBase ID: 505532
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2ncsc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cscn1)CN1CCOCC1
• InChI: InChI=1S/C17H26N6OS/c1-21-16(11-22-5-7-24-8-6-22)19-20-17(21)14-3-2-4-23(9-14)10-15-12-25-13-18-15/h12-14H,2-11H2,1H3
• InChIKey: WICMUAFWPCRTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6101865
• LogD (pH = 7.4): -0.062176585
• Log P: 0.14439876
• Molar Refractivity: 100.3817 cm^3
• Polarizability: 37.884205 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.08
• LOG S: -2.08
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5