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

• ChemBase ID: 721937
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H27N3O4/c1-32-26(31)20-9-7-19(8-10-20)18-29-16-3-2-6-24(29)25(30)28-21-11-13-22(14-12-21)33-23-5-4-15-27-17-23/h4-5,7-15,17,24H,2-3,6,16,18H2,1H3,(H,28,30)
• InChIKey: RJGGRSPAEQQDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5430799
• LogD (pH = 7.4): 4.005201
• Log P: 4.175342
• Molar Refractivity: 126.9591 cm^3
• Polarizability: 48.651047 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.69
• LOG S: -4.68
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7