1-(furan-2-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 659632
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H28N4O2/c25-20(15-5-3-11-24(13-15)14-16-6-4-12-26-16)21-10-9-19-17-7-1-2-8-18(17)22-23-19/h4,6,12,15H,1-3,5,7-11,13-14H2,(H,21,25)(H,22,23)
• InChIKey: OQJSQZAEQURZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2243395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99048334
• LogD (pH = 7.4): 0.7442427
• Log P: 1.955429
• Molar Refractivity: 102.0397 cm^3
• Polarizability: 38.655537 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.59
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6