2-(3-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase ID: 505547
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H21N5O2/c1-27-15-8-6-7-14(13-15)18-11-4-5-12-25(18)20(26)17-10-3-2-9-16(17)19-21-23-24-22-19/h2-3,6-10,13,18H,4-5,11-12H2,1H3,(H,21,22,23,24)
• InChIKey: MQXVQCXHZBRCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• Synonyms: 2-(3-methoxyphenyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8391783
• LogD (pH = 7.4): 1.4262571
• Log P: 3.0287333
• Molar Refractivity: 115.18 cm^3
• Polarizability: 39.089077 Å^3
• Polar Surface Area: 84.0 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: 1.79
• LOG S: -3.38
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4