4-{1-[1-(propan-2-yl)piperidin-4-yl]azetidin-3-yl}pyridine

• ChemBase ID: 553375
• Molecular Formular: C16H25N3
• Molecular Mass: 259.3898
• Monoisotopic Mass: 259.20484782
• SMILES: N1(CC(C1)c1ccncc1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C16H25N3/c1-13(2)18-9-5-16(6-10-18)19-11-15(12-19)14-3-7-17-8-4-14/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3
• InChIKey: WHIRFBWDXNGLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(propan-2-yl)piperidin-4-yl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-[1-(1-isopropylpiperidin-4-yl)azetidin-3-yl]pyridine
• Synonyms: 4-[1-(1-isopropyl-4-piperidinyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3987155
• LogD (pH = 7.4): -1.1587723
• Log P: 1.2742485
• Molar Refractivity: 79.8575 cm^3
• Polarizability: 31.229528 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -0.3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3