(3R,5R)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 791867
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCc2n[nH]c(c2)COC)CNC1)N1CCOCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O4/c1-25-11-15-7-14(20-21-15)10-19-16(23)12-6-13(9-18-8-12)17(24)22-2-4-26-5-3-22/h7,12-13,18H,2-6,8-11H2,1H3,(H,19,23)(H,20,21)/t12-,13-/m1/s1
• InChIKey: DQSJZIPZDSWBFW-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77706
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.875732
• LogD (pH = 7.4): -3.3995986
• Log P: -1.840659
• Molar Refractivity: 95.6386 cm^3
• Polarizability: 36.866703 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.88
• LOG S: -1.57
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6