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

• ChemBase ID: 843585
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: n1nc(cn1CC1CCN(C2CC(CCC2)(C)C)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C18H32N6O/c1-18(2)7-3-4-16(10-18)23-8-5-14(6-9-23)12-24-13-15(21-22-24)11-20-17(19)25/h13-14,16H,3-12H2,1-2H3,(H3,19,20,25)
• InChIKey: UBXCVEXLUFTAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.661018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9033644
• LogD (pH = 7.4): -1.4189283
• Log P: 1.5865151
• Molar Refractivity: 109.6971 cm^3
• Polarizability: 38.062664 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: 1.72
• LOG S: -3.21
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5