N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 607767
• Molecular Formular: C21H30N8O
• Molecular Mass: 410.5159
• Monoisotopic Mass: 410.25425762
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1nc2c([nH]1)cccc2)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H30N8O/c1-15-9-12-28(13-10-15)14-19-25-26-27-29(19)11-5-8-20(30)22-16(2)21-23-17-6-3-4-7-18(17)24-21/h3-4,6-7,15-16H,5,8-14H2,1-2H3,(H,22,30)(H,23,24)
• InChIKey: QJWJHROICVQXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391958
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.03220275
• LogD (pH = 7.4): 1.4510577
• Log P: 1.5777129
• Molar Refractivity: 127.6968 cm^3
• Polarizability: 45.244007 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.11
• LOG S: -3.76
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8