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

• ChemBase ID: 551556
• Molecular Formular: C21H30ClN7O
• Molecular Mass: 431.9622
• Monoisotopic Mass: 431.2200363
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C21H30ClN7O/c1-16-5-7-26(8-6-16)14-20-23-24-25-29(20)15-21(30)28-11-9-27(10-12-28)19-13-18(22)4-3-17(19)2/h3-4,13,16H,5-12,14-15H2,1-2H3
• InChIKey: WMZRDDCZMXZCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5292569
• LogD (pH = 7.4): 2.4374802
• Log P: 2.4787588
• Molar Refractivity: 132.1897 cm^3
• Polarizability: 45.00029 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.94
• LOG S: -3.14
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5