[3-(3-methoxypropyl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 593191
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C15H24N2O3/c1-20-10-4-7-15(12-18)6-3-9-17(11-15)14(19)13-5-2-8-16-13/h2,5,8,16,18H,3-4,6-7,9-12H2,1H3
• InChIKey: QCTHGSACWZDNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methoxypropyl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-methoxypropyl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methanol
• Synonyms: [3-(3-methoxypropyl)-1-(1H-pyrrol-2-ylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67927724
• LogD (pH = 7.4): 0.6792772
• Log P: 0.67927736
• Molar Refractivity: 78.2344 cm^3
• Polarizability: 29.888618 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.38
• LOG S: -1.38
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 6