1-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 541214
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(nnn(c1)CCC1N(C(=O)CC2CCCC2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CC1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19(13-15-5-1-2-6-15)25-11-4-3-7-17(25)10-12-24-14-18(22-23-24)20(27)21-16-8-9-16/h14-17H,1-13H2,(H,21,27)
• InChIKey: DAENOGZXVHOGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[1-(cyclopentylacetyl)-2-piperidinyl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0191257
• LogD (pH = 7.4): 2.0191143
• Log P: 2.019128
• Molar Refractivity: 114.2769 cm^3
• Polarizability: 39.462387 Å^3
• Polar Surface Area: 80.12 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: 1.53
• LOG S: -5.65
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7