N-ethyl-3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

• ChemBase ID: 866015
• Molecular Formular: C18H32N6O2
• Molecular Mass: 364.48568
• Monoisotopic Mass: 364.25867429
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC(=O)NCC)CCC1)C
• Canonical SMILES: CCNC(=O)CCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H32N6O2/c1-3-19-17(25)6-8-23-7-4-5-15(13-23)18-21-20-16(22(18)2)14-24-9-11-26-12-10-24/h15H,3-14H2,1-2H3,(H,19,25)
• InChIKey: LTPRTDLXVSIBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9320855
• LogD (pH = 7.4): -2.1601906
• Log P: -0.8318016
• Molar Refractivity: 103.3344 cm^3
• Polarizability: 39.083824 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.21
• LOG S: -2.99
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7