[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 678373
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccn1C1CC1)CC=C(C)C
• InChI: InChI=1S/C19H28N2O2/c1-15(2)8-10-19(14-22)9-4-11-20(13-19)18(23)17-5-3-12-21(17)16-6-7-16/h3,5,8,12,16,22H,4,6-7,9-11,13-14H2,1-2H3
• InChIKey: MKZUDAZXQKLBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(1-cyclopropylpyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: [1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 1.41
• LOG S: -2.71

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.060648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.488078
• LogD (pH = 7.4): 2.4880784
• Log P: 2.4880784
• Molar Refractivity: 93.662 cm^3
• Polarizability: 35.4922 Å^3
• Polar Surface Area: 45.47 Å^2