N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 654926
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1CC(C(=O)N)CCC1)c2)C1CCCCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c23-20(27)17-7-4-11-26(14-17)12-10-24-21(28)16-8-9-18-19(13-16)29-22(25-18)15-5-2-1-3-6-15/h8-9,13,15,17H,1-7,10-12,14H2,(H2,23,27)(H,24,28)
• InChIKey: VKWSOCCGAWDKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5173647
• LogD (pH = 7.4): 1.2559255
• Log P: 2.0714688
• Molar Refractivity: 110.4103 cm^3
• Polarizability: 43.64096 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.13
• LOG S: -3.34
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 6