3,3-diphenyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase ID: 847338
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1nn(cn1)CCCN1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1(CCCN(C1)CCCn1cnnn1)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-3-9-19(10-4-1)21(20-11-5-2-6-12-20)13-7-14-25(17-21)15-8-16-26-18-22-23-24-26/h1-6,9-12,18H,7-8,13-17H2
• InChIKey: VSGSWRBGDABVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09947818
• LogD (pH = 7.4): 1.1647657
• Log P: 3.2922637
• Molar Refractivity: 128.1152 cm^3
• Polarizability: 39.962704 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.92
• LOG S: -3.55
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6