(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol

• ChemBase ID: 817207
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H27N5O3/c1-15-12-24(9-8-20(15,27)18-6-10-28-11-7-18)19(26)17-4-2-16(3-5-17)13-25-14-21-22-23-25/h2-5,14-15,18,27H,6-13H2,1H3/t15-,20+/m1/s1
• InChIKey: QPYFLNVZENGRMW-QRWLVFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51811564
• LogD (pH = 7.4): 0.5181159
• Log P: 0.51811594
• Molar Refractivity: 118.3428 cm^3
• Polarizability: 39.735386 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -3.38
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4