(2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide

• ChemBase ID: 561151
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: C(=O)(N(Cc1c2c(ncc1)cccc2)C)[C@H]1NCCCC1
• Canonical SMILES: O=C(N(Cc1ccnc2c1cccc2)C)[C@@H]1CCCCN1
• InChI: InChI=1S/C17H21N3O/c1-20(17(21)16-8-4-5-10-18-16)12-13-9-11-19-15-7-3-2-6-14(13)15/h2-3,6-7,9,11,16,18H,4-5,8,10,12H2,1H3/t16-/m0/s1
• InChIKey: JEGMNMCONWUJDE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide
• Synonyms: (2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1716624
• LogD (pH = 7.4): 0.37072513
• Log P: 1.8699646
• Molar Refractivity: 82.8148 cm^3
• Polarizability: 33.714592 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.32
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3