ethyl 2-[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 793183
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(c(C(=O)OCC)cccn1)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C22H29N3O4/c1-3-28-22(27)19-7-4-12-23-21(19)25-13-5-6-17(15-25)9-11-20(26)24-14-18-10-8-16(2)29-18/h4,7-8,10,12,17H,3,5-6,9,11,13-15H2,1-2H3,(H,24,26)
• InChIKey: UVDIWPFDWAOTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate
• Synonyms: ethyl 2-[3-(3-{[(5-methyl-2-furyl)methyl]amino}-3-oxopropyl)-1-piperidinyl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9293654
• LogD (pH = 7.4): 3.002584
• Log P: 3.0036087
• Molar Refractivity: 111.7702 cm^3
• Polarizability: 42.132862 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -6.18
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7