2-[1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 636930
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: N1(Cc2c(OCCN3CCCCC3)cccc2)C(c2ncccc2)CCC1
• Canonical SMILES: C1CCN(CC1)CCOc1ccccc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C23H31N3O/c1-6-14-25(15-7-1)17-18-27-23-12-3-2-9-20(23)19-26-16-8-11-22(26)21-10-4-5-13-24-21/h2-5,9-10,12-13,22H,1,6-8,11,14-19H2
• InChIKey: GPAYYTGICOSJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]pyridine
• Synonyms: 2-{1-[2-(2-piperidin-1-ylethoxy)benzyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 43.424465 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.036505
• LogD (pH = 7.4): 2.2148743
• Log P: 3.8320084
• Molar Refractivity: 110.4448 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -2.16