2,4-dichloro-3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenol

• ChemBase ID: 572699
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(N2CCCCC2)CC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCC(C1)N1CCCCC1)Cl)O
• InChI: InChI=1S/C16H22Cl2N2O/c17-14-4-5-15(21)16(18)13(14)11-19-9-6-12(10-19)20-7-2-1-3-8-20/h4-5,12,21H,1-3,6-11H2
• InChIKey: HBPWKQPWRWLLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2625093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7084605
• LogD (pH = 7.4): 2.1152184
• Log P: 2.2708142
• Molar Refractivity: 88.9189 cm^3
• Polarizability: 34.70143 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -2.64
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3