1-({[(4-methyl-1,3-benzoxazol-2-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 579700
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c2c(oc1CNC(=O)CN1CCC(C(=O)N)CC1)cccc2C
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H22N4O3/c1-11-3-2-4-13-16(11)20-15(24-13)9-19-14(22)10-21-7-5-12(6-8-21)17(18)23/h2-4,12H,5-10H2,1H3,(H2,18,23)(H,19,22)
• InChIKey: YRCYNLFSROSFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(4-methyl-1,3-benzoxazol-2-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[(4-methyl-1,3-benzoxazol-2-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[(4-methyl-1,3-benzoxazol-2-yl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5136662
• LogD (pH = 7.4): -0.14071073
• Log P: 0.008734806
• Molar Refractivity: 88.6416 cm^3
• Polarizability: 35.38132 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.68
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5