N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 671716
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1nc2c(n1CCCNC(=O)C1CN(Cc3occc3)CCC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c26-20(16-6-3-11-24(14-16)15-17-7-4-13-27-17)21-10-5-12-25-19-9-2-1-8-18(19)22-23-25/h1-2,4,7-9,13,16H,3,5-6,10-12,14-15H2,(H,21,26)
• InChIKey: VFKKSITWSMAESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.011002
• LogD (pH = 7.4): 0.7228586
• Log P: 1.9340339
• Molar Refractivity: 114.1089 cm^3
• Polarizability: 40.645237 Å^3
• Polar Surface Area: 76.19 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: 1.72
• LOG S: -3.35
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7