[1-(cyclopent-1-ene-1-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 589740
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N1(C(=O)C2=CCCC2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27NO3/c1-24-18-9-4-6-16(12-18)13-20(15-22)10-5-11-21(14-20)19(23)17-7-2-3-8-17/h4,6-7,9,12,22H,2-3,5,8,10-11,13-15H2,1H3
• InChIKey: MZMWYIVKKKAPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclopent-1-ene-1-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(cyclopent-1-ene-1-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-(1-cyclopenten-1-ylcarbonyl)-3-(3-methoxybenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6696522
• LogD (pH = 7.4): 2.669655
• Log P: 2.669655
• Molar Refractivity: 95.682 cm^3
• Polarizability: 36.912495 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.28
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4