3-{[(cyclopropylmethyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 498405
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC1CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCC1CC1
• InChI: InChI=1S/C18H26N2O2/c1-14-4-2-5-16(10-14)12-20-9-3-8-18(22,17(20)21)13-19-11-15-6-7-15/h2,4-5,10,15,19,22H,3,6-9,11-13H2,1H3
• InChIKey: BQFXQMAAOWGHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2291168
• LogD (pH = 7.4): -0.15471476
• Log P: 1.9475958
• Molar Refractivity: 87.5327 cm^3
• Polarizability: 34.24336 Å^3
• Polar Surface Area: 52.57 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: 2.56
• LOG S: -3.38
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6