1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 570331
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cc4c(OCCO4)cc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc2c(c1)OCCO2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H26N4O3/c29-24(26-20-5-1-6-21(15-20)28-11-3-9-25-28)19-4-2-10-27(17-19)16-18-7-8-22-23(14-18)31-13-12-30-22/h1,3,5-9,11,14-15,19H,2,4,10,12-13,16-17H2,(H,26,29)
• InChIKey: GWXJFQRUOAOVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39195704
• LogD (pH = 7.4): 2.1578305
• Log P: 3.1769135
• Molar Refractivity: 120.425 cm^3
• Polarizability: 46.188583 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.16
• LOG S: -4.89
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5