[4-(2-phenylethyl)-1-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]piperidin-4-yl]methanol

• ChemBase ID: 426499
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCC(CC2)(CCc2ccccc2)CO)ccn1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccnc(c1)n1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c28-15-21(8-6-17-4-2-1-3-5-17)9-12-26(13-10-21)20(29)18-7-11-22-19(14-18)27-16-23-24-25-27/h1-5,7,11,14,16,28H,6,8-10,12-13,15H2
• InChIKey: JFHAMUVUKMBWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenylethyl)-1-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(2-phenylethyl)-1-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]piperidin-4-yl]methanol
• Synonyms: {4-(2-phenylethyl)-1-[2-(1H-tetrazol-1-yl)isonicotinoyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8650497
• LogD (pH = 7.4): 1.8650502
• Log P: 1.8650502
• Molar Refractivity: 112.2587 cm^3
• Polarizability: 41.090214 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.09
• LOG S: -4.16
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6