1-(1-benzylpiperidin-4-yl)-3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase ID: 652006
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(n(nnn1)CCCC)NC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H27N7O/c1-2-3-11-25-17(21-22-23-25)20-18(26)19-16-9-12-24(13-10-16)14-15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3,(H2,19,20,21,23,26)
• InChIKey: IKLNJMSAOIWSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-3-(1-butyl-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-(1-benzylpiperidin-4-yl)-N'-(1-butyl-1H-tetrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.374617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.707656
• LogD (pH = 7.4): 1.0090195
• Log P: 1.7152455
• Molar Refractivity: 115.3816 cm^3
• Polarizability: 38.30898 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -4.41
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7