3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 497420
• Molecular Formular: C17H25N7OS
• Molecular Mass: 375.4917
• Monoisotopic Mass: 375.18412946
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C17H25N7OS/c1-23-17(20-21-22-23)26-11-8-18-16(25)19-15-7-5-6-14(12-15)13-24-9-3-2-4-10-24/h5-7,12H,2-4,8-11,13H2,1H3,(H2,18,19,25)
• InChIKey: BVXUPIBTOIZKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9151571
• LogD (pH = 7.4): 0.78291553
• Log P: 2.1268182
• Molar Refractivity: 119.1801 cm^3
• Polarizability: 39.541786 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.63
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7