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

• ChemBase ID: 697220
• Molecular Formular: C17H32N6
• Molecular Mass: 320.47618
• Monoisotopic Mass: 320.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)CN1CCCCCC1)C
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C17H32N6/c1-21-16(14-23-9-4-2-3-5-10-23)19-20-17(21)15-6-11-22(12-7-15)13-8-18/h15H,2-14,18H2,1H3
• InChIKey: YRPIABVLARBONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.526411
• LogD (pH = 7.4): -2.0906372
• Log P: 0.24020496
• Molar Refractivity: 96.8552 cm^3
• Polarizability: 36.84854 Å^3
• Polar Surface Area: 63.21 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: 1.37
• LOG S: -1.7
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 5