[(1-{[1-(thian-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase ID: 709653
• Molecular Formular: C15H26N6OS
• Molecular Mass: 338.47154
• Monoisotopic Mass: 338.18888048
• SMILES: n1nc(cn1CC1CN(C2CCSCC2)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C15H26N6OS/c16-15(22)17-8-13-11-21(19-18-13)10-12-2-1-5-20(9-12)14-3-6-23-7-4-14/h11-12,14H,1-10H2,(H3,16,17,22)
• InChIKey: BMSRNCYDQILIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{[1-(thian-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC Traditional name: (1-{[1-(thian-4-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methylurea
• Synonyms: N-[(1-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3688517
• LogD (pH = 7.4): -2.4891636
• Log P: 0.094395265
• Molar Refractivity: 104.0135 cm^3
• Polarizability: 35.617153 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.26
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5