N-(1-cycloheptylpiperidin-3-yl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 337276
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC2CN(C3CCCCCC3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c28-21(18-11-9-17(10-12-18)14-27-16-22-24-25-27)23-19-6-5-13-26(15-19)20-7-3-1-2-4-8-20/h9-12,16,19-20H,1-8,13-15H2,(H,23,28)
• InChIKey: CXCWYZXUFVETCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47478953
• LogD (pH = 7.4): 0.8926341
• Log P: 2.8795495
• Molar Refractivity: 122.9678 cm^3
• Polarizability: 41.747322 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.63
• LOG S: -4.13
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5