1-(carbamoylmethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 342773
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C19H26N4O3/c1-13-6-7-15-16(10-13)26-18(22-15)5-2-8-21-19(25)14-4-3-9-23(11-14)12-17(20)24/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: PMHGCFKEEWNTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.406493
• LogD (pH = 7.4): 0.2714592
• Log P: 0.6903162
• Molar Refractivity: 97.942 cm^3
• Polarizability: 39.059734 Å^3
• Polar Surface Area: 101.46 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: 1.05
• LOG S: -2.71
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 7