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

• ChemBase ID: 361885
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24-19(16-25-11-13-28-14-12-25)22-23-21(24)18-7-9-26(10-8-18)20(27)15-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
• InChIKey: FHJGWWBSRGJIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.518419
• LogD (pH = 7.4): 0.5840829
• Log P: 0.5849877
• Molar Refractivity: 110.23 cm^3
• Polarizability: 41.68639 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -3.1
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5