N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 822884
• Molecular Formular: C24H30N6O
• Molecular Mass: 418.5346
• Monoisotopic Mass: 418.24810961
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C24H30N6O/c1-28(24(31)22-13-11-21(12-14-22)17-30-19-25-26-27-30)23-10-6-16-29(18-23)15-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-14,19,23H,5-6,9-10,15-18H2,1H3
• InChIKey: SHQRWZZRAYNFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26778606
• LogD (pH = 7.4): 1.9624816
• Log P: 3.3170893
• Molar Refractivity: 136.2179 cm^3
• Polarizability: 46.46585 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.58
• LOG S: -3.85
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8