3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 770795
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C20H28N6O2/c1-15-22-16(2)26(24-15)13-7-10-21-20(28)23-18-9-6-8-17(14-18)19(27)25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H2,21,23,28)
• InChIKey: DOOFPVOTCHCTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5993558
• LogD (pH = 7.4): 1.6002963
• Log P: 1.6003089
• Molar Refractivity: 121.6052 cm^3
• Polarizability: 40.40732 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.54
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6