1-{4-[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 602067
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)C)CCC(N(Cc2ncccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCN(CC1)C(=O)C)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O/c1-3-10-19(13-15-6-4-5-9-17-15)16-7-11-18(12-8-16)14(2)20/h3-6,9,16H,1,7-8,10-13H2,2H3
• InChIKey: QBSKOTUYJXNUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[prop-2-en-1-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-N-allyl-N-(pyridin-2-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3769097
• LogD (pH = 7.4): 0.31533408
• Log P: 0.7633923
• Molar Refractivity: 80.8066 cm^3
• Polarizability: 31.453297 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.09
• LOG S: -1.13
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5