(3-{[1-(1-cyclobutanecarbonylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 685086
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C2CCN(C(=O)C3CCC3)CC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O2/c25-16-19-4-1-3-17(14-19)13-18-7-10-24(15-18)21-8-11-23(12-9-21)22(26)20-5-2-6-20/h1,3-4,14,18,20-21,25H,2,5-13,15-16H2
• InChIKey: VPSJDUAZNOJHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[1-(1-cyclobutanecarbonylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (3-{[1-(1-cyclobutanecarbonylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: [3-({1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-3-pyrrolidinyl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2025164
• LogD (pH = 7.4): -0.23313609
• Log P: 2.250028
• Molar Refractivity: 105.2351 cm^3
• Polarizability: 40.881435 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.97
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5