1-(3-methylpyridin-2-yl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine

• ChemBase ID: 470182
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(c3ncccc3C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N7O/c1-15-3-2-8-20-18(15)24-9-11-25(12-10-24)19(27)17-6-4-16(5-7-17)13-26-14-21-22-23-26/h2-8,14H,9-13H2,1H3
• InChIKey: FGCVUOHGUUOXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• Synonyms: 1-(3-methyl-2-pyridinyl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8444746
• LogD (pH = 7.4): 1.8885565
• Log P: 2.0036235
• Molar Refractivity: 116.7654 cm^3
• Polarizability: 37.834915 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.43
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4