1-(1-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase ID: 848940
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(c(OC(C)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H30N2O3/c1-15(2)25-18-7-6-16(13-19(18)24-3)14-21-11-8-17(9-12-21)22-10-4-5-20(22)23/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3
• InChIKey: JVNLXTKPRYUDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[(4-isopropoxy-3-methoxyphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• Synonyms: 1-[1-(4-isopropoxy-3-methoxybenzyl)piperidin-4-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4875785
• LogD (pH = 7.4): 1.256998
• Log P: 1.8533864
• Molar Refractivity: 99.3121 cm^3
• Polarizability: 38.736122 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.64
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6