5-(2,4-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 400489
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H29N5O3/c1-27-17-3-4-18(20(13-17)28-2)19-14-22-24-21(23-19)26-7-5-16(6-8-26)15-25-9-11-29-12-10-25/h3-4,13-14,16H,5-12,15H2,1-2H3
• InChIKey: CMPQSNICZKBRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(2,4-dimethoxyphenyl)-3-[4-(4-morpholinylmethyl)-1-piperidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.5848583
• LogD (pH = 7.4): 1.1743749
• Log P: 1.8434349
• Molar Refractivity: 113.9944 cm^3
• Polarizability: 43.96238 Å^3
• Polar Surface Area: 72.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.15
• LOG S: -1.88
• Polar Surface Area: 72.84 Å^2
• Rotatable Bonds: 4