3-(cyclopropylmethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase ID: 637963
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C1(C(=O)O)(CN(Cc2ccc(c3nn[nH]n3)cc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1ccc(cc1)c1n[nH]nn1)CC1CC1
• InChI: InChI=1S/C18H23N5O2/c24-17(25)18(10-13-2-3-13)8-1-9-23(12-18)11-14-4-6-15(7-5-14)16-19-21-22-20-16/h4-7,13H,1-3,8-12H2,(H,24,25)(H,19,20,21,22)
• InChIKey: QMOHQEYNHJQUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[4-(2H-tetrazol-5-yl)benzyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7205048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.41759074
• LogD (pH = 7.4): 0.15402548
• Log P: 0.41112694
• Molar Refractivity: 106.6402 cm^3
• Polarizability: 36.498055 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.71
• LOG S: -6.07
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 6