1-cyclopentanecarbonyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 626547
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCCC1)CN1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-2-25-18(15-23-11-5-6-12-23)21-22-19(25)16-9-13-24(14-10-16)20(26)17-7-3-4-8-17/h16-17H,2-15H2,1H3
• InChIKey: UATIDJASSAKRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-cyclopentanecarbonyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(cyclopentylcarbonyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14823116
• LogD (pH = 7.4): 1.2430309
• Log P: 1.4006873
• Molar Refractivity: 105.3244 cm^3
• Polarizability: 39.877792 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -3.83
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5