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

• ChemBase ID: 762744
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H31N3O/c20-9-7-17-5-3-6-18(13-17)14-22-12-4-8-19(23,16-22)15-21-10-1-2-11-21/h3,5-6,13,23H,1-2,4,7-12,14-16,20H2
• InChIKey: CEIUMLLUZZIKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.8229947
• LogD (pH = 7.4): -3.669743
• Log P: 1.4527454
• Molar Refractivity: 96.7823 cm^3
• Polarizability: 37.954437 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -1.94
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 6