2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(1-benzylpiperidin-3-yl)acetamide

• ChemBase ID: 456202
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H33N7O/c30-22(18-29-21(24-25-26-29)17-27-12-6-1-2-7-13-27)23-20-11-8-14-28(16-20)15-19-9-4-3-5-10-19/h3-5,9-10,20H,1-2,6-8,11-18H2,(H,23,30)
• InChIKey: MQWCXZXZLFBHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(1-benzylpiperidin-3-yl)acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(1-benzylpiperidin-3-yl)acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(1-benzyl-3-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.233341
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0221803
• LogD (pH = 7.4): 0.88685906
• Log P: 1.7656087
• Molar Refractivity: 130.7937 cm^3
• Polarizability: 45.410736 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.03
• LOG S: -1.72
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7