4-{4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one

• ChemBase ID: 817910
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(=O)NCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N7O2/c27-18-14-25(11-8-20-18)19(28)6-3-9-26-17(21-22-23-26)13-24-10-7-15-4-1-2-5-16(15)12-24/h1-2,4-5H,3,6-14H2,(H,20,27)
• InChIKey: FVYAQRJIINGXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• IUPAC Traditional name: 4-{4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• Synonyms: 4-{4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]butanoyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519102
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.955268
• LogD (pH = 7.4): -0.63099533
• Log P: -0.5011049
• Molar Refractivity: 117.3156 cm^3
• Polarizability: 39.53006 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.8
• LOG S: -2.62
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6