3-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase ID: 786655
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1nn(c(n1)C)CCCN1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)CCCn1nnnc1C
• InChI: InChI=1S/C18H25N5O2/c1-14-19-20-21-23(14)9-3-8-22-10-6-15(7-11-22)12-16-4-2-5-17(13-16)18(24)25/h2,4-5,13,15H,3,6-12H2,1H3,(H,24,25)
• InChIKey: GHMOSDLQHOLHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}methyl)benzoic acid
• Synonyms: 3-({1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9748092
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81271636
• LogD (pH = 7.4): -0.80572605
• Log P: -0.8038281
• Molar Refractivity: 109.5026 cm^3
• Polarizability: 36.304314 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -3.78
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7