N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 534139
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1c2c(oc1CNC(=O)CCC1CN(CCC1)C)cccc2C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H25N3O2/c1-13-5-3-7-15-18(13)20-17(23-15)11-19-16(22)9-8-14-6-4-10-21(2)12-14/h3,5,7,14H,4,6,8-12H2,1-2H3,(H,19,22)
• InChIKey: YAASWXKXIIAXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.370006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1948624
• LogD (pH = 7.4): 0.35420224
• Log P: 2.0488179
• Molar Refractivity: 89.8339 cm^3
• Polarizability: 36.012543 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.54
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5