1-{1-[4-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 791182
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1ccc(cc1)C1CNCC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C21H31N3O2/c25-20-8-13-23(14-9-20)19-6-11-24(12-7-19)21(26)17-3-1-16(2-4-17)18-5-10-22-15-18/h1-4,18-20,22,25H,5-15H2
• InChIKey: HONRIYBOZBOLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[4-(pyrrolidin-3-yl)benzoyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-[4-(3-pyrrolidinyl)benzoyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.111956
• LogD (pH = 7.4): -4.3598585
• Log P: 0.35455394
• Molar Refractivity: 104.8482 cm^3
• Polarizability: 40.347797 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.81
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3