N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 732599
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C(=O)(NCC(CN1CCCC1)O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OC(CN1CCCC1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,24)10-9-15-5-7-16(8-6-15)18(23)20-13-17(22)14-21-11-3-4-12-21/h5-8,17,22,24H,3-4,9-14H2,1-2H3,(H,20,23)
• InChIKey: HSDYYINKFLCVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[2-hydroxy-3-(1-pyrrolidinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375277
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6313245
• LogD (pH = 7.4): 0.013983771
• Log P: 1.504701
• Molar Refractivity: 96.7846 cm^3
• Polarizability: 37.216877 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -3.6
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8