(3R,5S)-5-(morpholine-4-carbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 498689
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2nc3c(cc2)cccc3)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H26N4O3/c26-20(23-14-18-6-5-15-3-1-2-4-19(15)24-18)16-11-17(13-22-12-16)21(27)25-7-9-28-10-8-25/h1-6,16-17,22H,7-14H2,(H,23,26)/t16-,17+/m1/s1
• InChIKey: IZPBMIMNDIBCTL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(morpholine-4-carbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-(morpholine-4-carbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-5-(morpholin-4-ylcarbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3445835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8226564
• LogD (pH = 7.4): -1.3419579
• Log P: 0.21703379
• Molar Refractivity: 104.4279 cm^3
• Polarizability: 42.21391 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.43
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4