1-(furan-2-ylmethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 669642
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: C1(C(=O)NCCCN2CCOCC2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCN1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c22-18(19-6-3-8-20-9-12-23-13-10-20)16-4-1-7-21(14-16)15-17-5-2-11-24-17/h2,5,11,16H,1,3-4,6-10,12-15H2,(H,19,22)
• InChIKey: NKQUMCUEGPRENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9774506
• LogD (pH = 7.4): -0.87709224
• Log P: 0.4807446
• Molar Refractivity: 93.8974 cm^3
• Polarizability: 36.47548 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.15
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7