(1R,2S)-N-butyl-2-[4-(pyridin-4-yl)piperidine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase ID: 864522
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H33N3O2/c1-2-3-12-24-21(26)19-6-4-5-7-20(19)22(27)25-15-10-18(11-16-25)17-8-13-23-14-9-17/h8-9,13-14,18-20H,2-7,10-12,15-16H2,1H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: NCNZGFWESIYFQH-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-butyl-2-[4-(pyridin-4-yl)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-butyl-2-[4-(pyridin-4-yl)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-butyl-2-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.820083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.432317
• LogD (pH = 7.4): 2.5457437
• Log P: 2.5474598
• Molar Refractivity: 106.9226 cm^3
• Polarizability: 41.692497 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -2.77
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6