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

• ChemBase ID: 472350
• Molecular Formular: C25H34N6O
• Molecular Mass: 434.57706
• Monoisotopic Mass: 434.27940974
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC2(C=Cc3c2cccc3)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H34N6O/c1-20-9-15-29(16-10-20)19-23-26-27-28-31(23)14-4-7-24(32)30-17-12-25(13-18-30)11-8-21-5-2-3-6-22(21)25/h2-3,5-6,8,11,20H,4,7,9-10,12-19H2,1H3
• InChIKey: FQPFCJCXCBLKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0545368
• LogD (pH = 7.4): 2.365405
• Log P: 2.490437
• Molar Refractivity: 140.8658 cm^3
• Polarizability: 48.509956 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.1
• LOG S: -3.74
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6