1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase ID: 851641
• Molecular Formular: C19H31N9O
• Molecular Mass: 401.50914
• Monoisotopic Mass: 401.26515666
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H31N9O/c1-16-3-6-25(7-4-16)14-18-21-22-23-28(18)15-19(29)27-11-9-26(10-12-27)13-17-20-5-8-24(17)2/h5,8,16H,3-4,6-7,9-15H2,1-2H3
• InChIKey: HCWIMLTYUSEDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.1794338
• LogD (pH = 7.4): -0.6891947
• Log P: -0.62698185
• Molar Refractivity: 123.6363 cm^3
• Polarizability: 42.178635 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.74
• LOG S: 0.04
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 6