4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one

• ChemBase ID: 461131
• Molecular Formular: C19H29N7OS
• Molecular Mass: 403.54486
• Monoisotopic Mass: 403.21542958
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2nccs2)CCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H29N7OS/c1-15-6-11-24(12-7-15)14-17-21-22-23-26(17)10-3-5-18(27)25-9-2-4-16(25)19-20-8-13-28-19/h8,13,15-16H,2-7,9-12,14H2,1H3
• InChIKey: CYQUCKOUCAUSMH-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-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• Synonyms: 4-methyl-1-[(1-{4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl}-1H-tetrazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2131522
• LogD (pH = 7.4): 1.0978789
• Log P: 1.222913
• Molar Refractivity: 121.6838 cm^3
• Polarizability: 41.7085 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.8
• LOG S: -3.68
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7