1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 533055
• Molecular Formular: C20H27N7O3
• Molecular Mass: 413.47348
• Monoisotopic Mass: 413.21753776
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H27N7O3/c1-30-17-6-4-5-16(13-17)20(29)26-11-9-25(10-12-26)19(28)15-27-18(21-22-23-27)14-24-7-2-3-8-24/h4-6,13H,2-3,7-12,14-15H2,1H3
• InChIKey: RKVDHOUCHCGVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 1-(3-methoxybenzoyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2340926
• LogD (pH = 7.4): -0.37412596
• Log P: -0.3380177
• Molar Refractivity: 124.1005 cm^3
• Polarizability: 41.939335 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.92
• LOG S: -0.15
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5