3-{1-[(1s,4r)-4-butylcyclohexanecarbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 485473
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(C(=O)[C@H]2CC[C@@H](CC2)CCCC)CC(C1)c1cnccc1
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H28N2O/c1-2-3-5-15-7-9-16(10-8-15)19(22)21-13-18(14-21)17-6-4-11-20-12-17/h4,6,11-12,15-16,18H,2-3,5,7-10,13-14H2,1H3/t15-,16-
• InChIKey: JVJCQEXSEYWEFW-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1s,4r)-4-butylcyclohexanecarbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(1s,4r)-4-butylcyclohexanecarbonyl]azetidin-3-yl}pyridine
• Synonyms: 3-{1-[(trans-4-butylcyclohexyl)carbonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.350558
• LogD (pH = 7.4): 3.433977
• Log P: 3.435181
• Molar Refractivity: 89.064 cm^3
• Polarizability: 34.966625 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.91
• LOG S: -3.43
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5