4-(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine

• ChemBase ID: 851097
• Molecular Formular: C23H32N4
• Molecular Mass: 364.52698
• Monoisotopic Mass: 364.26269704
• SMILES: N1(CCC(CN2CC(c3cc(ncc3)c3ccncc3)CC2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CN1CCC(C1)c1ccnc(c1)c1ccncc1)C
• InChI: InChI=1S/C23H32N4/c1-18(2)27-13-6-19(7-14-27)16-26-12-8-22(17-26)21-5-11-25-23(15-21)20-3-9-24-10-4-20/h3-5,9-11,15,18-19,22H,6-8,12-14,16-17H2,1-2H3
• InChIKey: GJIIKJACSYHEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• IUPAC Traditional name: 4-{1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• Synonyms: 4-{1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.900861
• LogD (pH = 7.4): -1.7797135
• Log P: 2.9532645
• Molar Refractivity: 111.9826 cm^3
• Polarizability: 45.033535 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.5
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5