1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 714433
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C25H29N5O2/c31-13-3-10-26-25(32)24-17-30(28-27-24)21-8-11-29(12-9-21)16-18-6-7-23-20(14-18)15-19-4-1-2-5-22(19)23/h1-2,4-7,14,17,21,31H,3,8-13,15-16H2,(H,26,32)
• InChIKey: CFCZWAGRKXSUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(9H-fluoren-2-ylmethyl)-4-piperidinyl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6830187
• LogD (pH = 7.4): 1.0111797
• Log P: 2.3673072
• Molar Refractivity: 136.9583 cm^3
• Polarizability: 48.5825 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.84
• LOG S: -5.42
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7