N-{[(3S,4S)-3-hydroxy-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 863456
• Molecular Formular: C16H26N6O3
• Molecular Mass: 350.41604
• Monoisotopic Mass: 350.20663872
• SMILES: n1(nnnc1)CC(=O)N1C[C@H]([C@H](CNC(=O)C2CCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)C1CCCCC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H26N6O3/c23-14-9-21(15(24)10-22-11-18-19-20-22)7-6-13(14)8-17-16(25)12-4-2-1-3-5-12/h11-14,23H,1-10H2,(H,17,25)/t13-,14+/m0/s1
• InChIKey: IJFSETQJRLVHQD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(1H-tetrazol-1-ylacetyl)piperidin-4-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462138
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9581156
• LogD (pH = 7.4): -0.95811504
• Log P: -0.958115
• Molar Refractivity: 103.3433 cm^3
• Polarizability: 34.710087 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.66
• LOG S: -2.5
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5