2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 344464
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H30N6O/c1-18-7-12-27(13-8-18)16-21-24-25-26-29(21)17-22(30)28-14-10-23(11-15-28)9-6-19-4-2-3-5-20(19)23/h2-6,9,18H,7-8,10-17H2,1H3
• InChIKey: SBRPSZXJIYNYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0153425
• LogD (pH = 7.4): 1.9234856
• Log P: 1.9647632
• Molar Refractivity: 131.4114 cm^3
• Polarizability: 44.826458 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.9
• LOG S: -2.96
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4