1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 354292
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C1(C(=O)N2CCC(C(=O)NCc3ncccc3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CN(C)c2c(O1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-25-15-20(29-19-8-3-2-7-18(19)25)22(28)26-12-9-16(10-13-26)21(27)24-14-17-6-4-5-11-23-17/h2-8,11,16,20H,9-10,12-15H2,1H3,(H,24,27)
• InChIKey: GDELNFFRWQDTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1425622
• LogD (pH = 7.4): 1.1603276
• Log P: 1.1605593
• Molar Refractivity: 109.4606 cm^3
• Polarizability: 42.06442 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -2.33
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4