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

• ChemBase ID: 400798
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)C1CCN(CC1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N5/c1-2-8-19-17(6-1)7-5-9-20(19)21-16-23-25-22(24-21)27-14-10-18(11-15-27)26-12-3-4-13-26/h1-2,5-9,16,18H,3-4,10-15H2
• InChIKey: SKMDMSSUQQYAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.0892848
• LogD (pH = 7.4): 1.1426458
• Log P: 3.3119514
• Molar Refractivity: 111.1667 cm^3
• Polarizability: 44.006004 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -4.22
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3