methyl 4-(4-{4-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate

• ChemBase ID: 452797
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1)C(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H31N3O4/c1-18(6-11-23(28)30-2)27-15-12-22(13-16-27)31-21-9-7-19(8-10-21)24(29)26-17-20-5-3-4-14-25-20/h3-5,7-10,14,18,22H,6,11-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: AWRMRIFIKNQBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77093786
• LogD (pH = 7.4): 1.0073043
• Log P: 2.071096
• Molar Refractivity: 118.6078 cm^3
• Polarizability: 46.193665 Å^3
• Polar Surface Area: 80.76 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: 2.46
• LOG S: -4.93
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9