N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(piperidin-1-yl)benzamide

• ChemBase ID: 616955
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(NCC1(CCNC1)O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCC1(O)CNCC1
• InChI: InChI=1S/C17H25N3O2/c21-16(19-13-17(22)8-9-18-12-17)14-4-6-15(7-5-14)20-10-2-1-3-11-20/h4-7,18,22H,1-3,8-13H2,(H,19,21)
• InChIKey: BMTAIEMJCRDOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(piperidin-1-yl)benzamide
• Synonyms: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-piperidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994762
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4254687
• LogD (pH = 7.4): -2.0031428
• Log P: 0.82343733
• Molar Refractivity: 88.0766 cm^3
• Polarizability: 33.402607 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.92
• LOG S: -2.2
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4