3-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 426542
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1(c(CN2CC(N3CCCC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H26N4/c1-2-12-22(11-1)18-7-4-10-21(15-18)16-19-8-5-13-23(19)17-6-3-9-20-14-17/h3,5-6,8-9,13-14,18H,1-2,4,7,10-12,15-16H2
• InChIKey: UPDDAGROESHDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 3-(2-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1H-pyrrol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3936714
• LogD (pH = 7.4): -0.07642302
• Log P: 2.4684963
• Molar Refractivity: 104.845 cm^3
• Polarizability: 37.47233 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -1.73
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4