2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol

• ChemBase ID: 538842
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(c1c(O)cccc1)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1ccccc1O)CN1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-18-8-9-21(24-16-18)23(17-25-12-4-5-13-25)10-14-26(15-11-23)22(28)19-6-2-3-7-20(19)27/h2-3,6-9,16,27H,4-5,10-15,17H2,1H3
• InChIKey: YQFGZCHUSKWOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• Synonyms: 2-{[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.136738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48756036
• LogD (pH = 7.4): 2.0066795
• Log P: 2.5910895
• Molar Refractivity: 111.7262 cm^3
• Polarizability: 42.710163 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.49
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4