3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 696760
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3)F)OC)CCC2)CCOCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H29FN2O3/c1-25-19-13-17(4-6-18(19)21)15-22-8-2-3-16(14-22)5-7-20(24)23-9-11-26-12-10-23/h4,6,13,16H,2-3,5,7-12,14-15H2,1H3
• InChIKey: YXCMUSLAIHTLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-{3-[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]propanoyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42656118
• LogD (pH = 7.4): 1.3437057
• Log P: 2.1058168
• Molar Refractivity: 99.4514 cm^3
• Polarizability: 38.428326 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: 2.18
• LOG S: -1.67
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5