1-{[3-(2-hydroxyethoxy)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 512203
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C1(CN(Cc2cc(OCCO)ccc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H30N2O3/c22-11-12-24-18-6-4-5-17(13-18)14-21-10-7-19(23,16-21)15-20-8-2-1-3-9-20/h4-6,13,22-23H,1-3,7-12,14-16H2
• InChIKey: XEQURVOSAUWOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-[3-(2-hydroxyethoxy)benzyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7707648
• LogD (pH = 7.4): -1.4210771
• Log P: 1.1177485
• Molar Refractivity: 96.2658 cm^3
• Polarizability: 37.774673 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -1.81
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7