(4S)-3,3,4-trimethyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol

• ChemBase ID: 822917
• Molecular Formular: C12H23N5O
• Molecular Mass: 253.34392
• Monoisotopic Mass: 253.19026038
• SMILES: n1nn(cn1)CCCN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)CCCn1cnnn1
• InChI: InChI=1S/C12H23N5O/c1-11(2)9-16(8-5-12(11,3)18)6-4-7-17-10-13-14-15-17/h10,18H,4-9H2,1-3H3/t12-/m0/s1
• InChIKey: CTHMHDVSFHABRQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[3-(1H-tetrazol-1-yl)propyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2782197
• LogD (pH = 7.4): -1.7754319
• Log P: 0.00162737
• Molar Refractivity: 83.5409 cm^3
• Polarizability: 27.005234 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -0.7
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4