N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 345151
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1nc2c(n1CCCNC(=O)C1CN(C(=O)CC1)C1CCCC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H27N5O2/c26-19-11-10-15(14-24(19)16-6-1-2-7-16)20(27)21-12-5-13-25-18-9-4-3-8-17(18)22-23-25/h3-4,8-9,15-16H,1-2,5-7,10-14H2,(H,21,27)
• InChIKey: FLPAJDZKSXMUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5521113
• LogD (pH = 7.4): 1.5521157
• Log P: 1.5521158
• Molar Refractivity: 113.1441 cm^3
• Polarizability: 40.50993 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -4.27
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6