3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol

• ChemBase ID: 731407
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)ccc(CN2CCCC2)c1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C23H31N3O/c27-22-14-18(6-8-21-5-1-2-10-24-21)13-20(15-22)23-9-7-19(16-25-23)17-26-11-3-4-12-26/h7,9,13-16,21,24,27H,1-6,8,10-12,17H2
• InChIKey: OKEXSQBQZUKDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol
• IUPAC Traditional name: 3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol
• Synonyms: 3-(2-piperidin-2-ylethyl)-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4176404
• LogD (pH = 7.4): -0.27114335
• Log P: 3.156476
• Molar Refractivity: 111.1461 cm^3
• Polarizability: 44.674637 Å^3
• Polar Surface Area: 48.39 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: 3.08
• LOG S: -2.91
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6