4-(pyridin-3-yl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 704459
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H25N3O2/c25-20(19-6-2-1-5-18(19)16-7-11-23-14-16)24-12-8-21(26,9-13-24)17-4-3-10-22-15-17/h1-6,10,15-16,23,26H,7-9,11-14H2
• InChIKey: KQSPXTFHEZPBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: 4-(pyridin-3-yl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-ol
• Synonyms: 4-(3-pyridinyl)-1-[2-(3-pyrrolidinyl)benzoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5308347
• LogD (pH = 7.4): -2.112503
• Log P: 0.75831723
• Molar Refractivity: 101.7424 cm^3
• Polarizability: 39.032383 Å^3
• Polar Surface Area: 65.46 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: -0.27
• LOG S: -2.84
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3