N-[(3-chlorophenyl)methyl]-3-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 777425
• Molecular Formular: C18H23ClN6O2
• Molecular Mass: 390.86722
• Monoisotopic Mass: 390.15710169
• SMILES: n1(nnnc1)CC(=O)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H23ClN6O2/c19-16-3-1-2-15(10-16)11-20-17(26)5-4-14-6-8-24(9-7-14)18(27)12-25-13-21-22-23-25/h1-3,10,13-14H,4-9,11-12H2,(H,20,26)
• InChIKey: WQLQKQMCWRDVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(1H-tetrazol-1-ylacetyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9226364
• LogD (pH = 7.4): 0.92263657
• Log P: 0.92263657
• Molar Refractivity: 114.9291 cm^3
• Polarizability: 38.873287 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -3.52
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7