methyl 5-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase ID: 313768
• Molecular Formular: C21H30N2O6
• Molecular Mass: 406.4727
• Monoisotopic Mass: 406.21038669
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H30N2O6/c1-27-17-10-16(11-18(12-17)28-2)21(26)22-13-15-6-5-9-23(14-15)19(24)7-4-8-20(25)29-3/h10-12,15H,4-9,13-14H2,1-3H3,(H,22,26)
• InChIKey: JYQCTJPWTKMOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC Traditional name: methyl 5-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate
• Synonyms: methyl 5-(3-{[(3,5-dimethoxybenzoyl)amino]methyl}-1-piperidinyl)-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90340257
• LogD (pH = 7.4): 0.903403
• Log P: 0.90340304
• Molar Refractivity: 107.6644 cm^3
• Polarizability: 41.606342 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -4.26
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7