N-(1-benzylpiperidin-3-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase ID: 430812
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H33N7O/c1-18-9-12-27(13-10-18)16-21-24-25-26-29(21)17-22(30)23-20-8-5-11-28(15-20)14-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3,(H,23,30)
• InChIKey: XDOANZAJIGBPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9157969
• LogD (pH = 7.4): 0.76507086
• Log P: 1.608059
• Molar Refractivity: 130.7413 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: 2.99
• LOG S: -2.2
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7