(4-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)methanol

• ChemBase ID: 397204
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)c2ccc(cc2)CO)CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-15-17-5-7-19(8-6-17)21(27)24-11-9-16(10-12-24)13-25-14-20(22-23-25)18-3-1-2-4-18/h5-8,14,16,18,26H,1-4,9-13,15H2
• InChIKey: XAYINNQJCMAMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)methanol
• IUPAC Traditional name: (4-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)methanol
• Synonyms: [4-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.8914995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6216555
• LogD (pH = 7.4): 2.6216595
• Log P: 2.6216598
• Molar Refractivity: 116.5378 cm^3
• Polarizability: 39.788654 Å^3
• Polar Surface Area: 71.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -3.05
• Polar Surface Area: 71.25 Å^2