(2R,6S)-2,6-dimethyl-4-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)morpholine

• ChemBase ID: 643884
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)CCn3nccc3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-17-15-26(16-18(2)29-17)21-5-4-20(14-23-21)22(28)25-11-6-19(7-12-25)8-13-27-10-3-9-24-27/h3-5,9-10,14,17-19H,6-8,11-13,15-16H2,1-2H3/t17-,18+
• InChIKey: JDGAGRKYRIIPCU-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)morpholine
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.35699
• LogD (pH = 7.4): 2.4345837
• Log P: 2.435675
• Molar Refractivity: 125.3475 cm^3
• Polarizability: 42.908123 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -5.57
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5