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

• ChemBase ID: 625843
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(c(nccc1)N)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C15H21N5/c16-15-14(3-1-6-17-15)12-19-9-4-13(5-10-19)11-20-8-2-7-18-20/h1-3,6-8,13H,4-5,9-12H2,(H2,16,17)
• InChIKey: DLZSXNOJXXDPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6387138
• LogD (pH = 7.4): 0.16949019
• Log P: 1.160845
• Molar Refractivity: 92.7001 cm^3
• Polarizability: 30.577341 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -0.91
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4