{3-propyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}methanol

• ChemBase ID: 846985
• Molecular Formular: C13H25N5O
• Molecular Mass: 267.3705
• Monoisotopic Mass: 267.20591045
• SMILES: n1nn(cn1)CCCN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C13H25N5O/c1-2-5-13(11-19)6-3-7-17(10-13)8-4-9-18-12-14-15-16-18/h12,19H,2-11H2,1H3
• InChIKey: FMRPPMHEAJYPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-propyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-propyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}methanol
• Synonyms: {3-propyl-1-[3-(1H-tetrazol-1-yl)propyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7027555
• LogD (pH = 7.4): -1.2948235
• Log P: 0.63302195
• Molar Refractivity: 88.4075 cm^3
• Polarizability: 28.841282 Å^3
• Polar Surface Area: 67.07 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: 1.43
• LOG S: -1.36
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7