methyl 4-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate

• ChemBase ID: 460433
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(C1N(C)CCCC1)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C16H22N2O3/c1-18-10-4-3-5-14(18)15(19)17-11-12-6-8-13(9-7-12)16(20)21-2/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,19)
• InChIKey: LPDJVNFTBGTQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• Synonyms: methyl 4-({[(1-methyl-2-piperidinyl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.3
• Polar Surface Area: 58.64 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.070635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30962282
• LogD (pH = 7.4): 1.396726
• Log P: 1.8751587
• Molar Refractivity: 81.3168 cm^3
• Polarizability: 31.48462 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5