4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyridine

• ChemBase ID: 408968
• Molecular Formular: C19H31N3
• Molecular Mass: 301.46954
• Monoisotopic Mass: 301.25179801
• SMILES: N1(CC(CN2CCCC2)(C)C)CCC(CC1)c1ccncc1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C19H31N3/c1-19(2,15-21-11-3-4-12-21)16-22-13-7-18(8-14-22)17-5-9-20-10-6-17/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3
• InChIKey: GSJSEBINXNFADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyridine
• Synonyms: 4-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1892548
• LogD (pH = 7.4): -0.53941196
• Log P: 2.699763
• Molar Refractivity: 93.8016 cm^3
• Polarizability: 36.769196 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -1.38
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5