1-{4-[(4-methyl-1-propyl-1H-pyrazol-5-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 702517
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1(c(cnn1CCC)C)NC1CCN(C(=O)C)CC1
• Canonical SMILES: CCCn1ncc(c1NC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C14H24N4O/c1-4-7-18-14(11(2)10-15-18)16-13-5-8-17(9-6-13)12(3)19/h10,13,16H,4-9H2,1-3H3
• InChIKey: MGFSSTRTRJQRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-methyl-1-propyl-1H-pyrazol-5-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-methyl-2-propylpyrazol-3-yl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-N-(4-methyl-1-propyl-1H-pyrazol-5-yl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60677415
• LogD (pH = 7.4): 0.6095912
• Log P: 0.6096272
• Molar Refractivity: 88.4446 cm^3
• Polarizability: 28.854391 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.22
• LOG S: -2.62
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4