1-(furan-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 352065
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C1(C(=O)NCCN2Cc3c(CC2)cccc3)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O2/c26-22(20-7-3-11-25(16-20)17-21-8-4-14-27-21)23-10-13-24-12-9-18-5-1-2-6-19(18)15-24/h1-2,4-6,8,14,20H,3,7,9-13,15-17H2,(H,23,26)
• InChIKey: ITXMSCXQRCIRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.526041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6696672
• LogD (pH = 7.4): 0.7528726
• Log P: 2.403647
• Molar Refractivity: 107.8797 cm^3
• Polarizability: 41.607388 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.77
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6