[1-(cyclopent-1-ene-1-carbonyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase ID: 859994
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: C(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)C1=CCCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1=CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27NO3/c1-24-18-8-4-5-16(13-18)14-20(15-22)9-11-21(12-10-20)19(23)17-6-2-3-7-17/h4-6,8,13,22H,2-3,7,9-12,14-15H2,1H3
• InChIKey: BTYKUIILXSXVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclopent-1-ene-1-carbonyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(cyclopent-1-ene-1-carbonyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• Synonyms: [1-(1-cyclopenten-1-ylcarbonyl)-4-(3-methoxybenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.513746
• LogD (pH = 7.4): 2.5137477
• Log P: 2.5137477
• Molar Refractivity: 95.836 cm^3
• Polarizability: 36.836517 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: -3.7
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4