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

• ChemBase ID: 713336
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(Nc1ccc(C(=O)OC)cc1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-19(25)16-4-6-17(7-5-16)22-20(26)23-18-8-11-24(12-9-18)14-15-3-2-10-21-13-15/h2-7,10,13,18H,8-9,11-12,14H2,1H3,(H2,22,23,26)
• InChIKey: WRJXQPYDDBLBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.773447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7559173
• LogD (pH = 7.4): 0.99826276
• Log P: 1.6381705
• Molar Refractivity: 104.4265 cm^3
• Polarizability: 39.46533 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: 2.05
• LOG S: -2.34
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6