3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase ID: 509900
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H29N5O3/c1-27-18-12-15(13-19(28-2)20(18)29-3)17-14-22-24-21(23-17)26-10-6-16(7-11-26)25-8-4-5-9-25/h12-14,16H,4-11H2,1-3H3
• InChIKey: SUNVXSJGQJSHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[4-(pyrrolidin-1-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• Synonyms: 3-[4-(1-pyrrolidinyl)-1-piperidinyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.5518452
• LogD (pH = 7.4): -0.32011774
• Log P: 1.8494608
• Molar Refractivity: 114.1061 cm^3
• Polarizability: 43.946903 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: 2.02
• LOG S: -3.12
• Polar Surface Area: 72.84 Å^2
• Rotatable Bonds: 3