methyl 3-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)benzoate

• ChemBase ID: 406014
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-19(25)15-5-4-7-17(13-15)23-20(26)22-16-8-11-24(12-9-16)14-18-6-2-3-10-21-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,22,23,26)
• InChIKey: WXWDIDVQLZKEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 3-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)benzoate
• Synonyms: methyl 3-[({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.053525988
• LogD (pH = 7.4): 1.5210016
• Log P: 1.7196424
• Molar Refractivity: 103.9043 cm^3
• Polarizability: 39.4662 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -2.27
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6