3-({3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 526900
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2c(nccc2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1N)CN1CCCCC1
• InChI: InChI=1S/C20H31N7/c1-25-18(15-26-10-3-2-4-11-26)23-24-20(25)17-8-6-12-27(14-17)13-16-7-5-9-22-19(16)21/h5,7,9,17H,2-4,6,8,10-15H2,1H3,(H2,21,22)
• InChIKey: UGXJTCUPUSMTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1549525
• LogD (pH = 7.4): -0.03030828
• Log P: 1.0208598
• Molar Refractivity: 111.62 cm^3
• Polarizability: 41.470284 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.1
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5