{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 339841
• Molecular Formular: C14H27N5O
• Molecular Mass: 281.39708
• Monoisotopic Mass: 281.22156051
• SMILES: n1nn(c(n1)C)CCCN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C14H27N5O/c1-3-6-14(12-20)7-4-8-18(11-14)9-5-10-19-13(2)15-16-17-19/h20H,3-12H2,1-2H3
• InChIKey: BROVNWILRZVPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol
• Synonyms: {1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5597062
• LogD (pH = 7.4): -1.1138333
• Log P: 0.7560867
• Molar Refractivity: 92.8482 cm^3
• Polarizability: 30.60005 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: 1.16
• LOG S: -1.24
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7