3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 363755
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1CCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-15-6-4-7-16(12-15)13-21-11-5-10-19(23,18(21)22)14-20-17-8-2-3-9-17/h4,6-7,12,17,20,23H,2-3,5,8-11,13-14H2,1H3
• InChIKey: JIZLGRBFRQHBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6651728
• LogD (pH = 7.4): 0.34730074
• Log P: 2.5217204
• Molar Refractivity: 92.0039 cm^3
• Polarizability: 36.08617 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -3.46
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5