1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 388741
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CN2C(CN3CCOCC3)CCCC2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c24-20(23-11-14-26-19-7-2-1-6-18(19)23)16-22-8-4-3-5-17(22)15-21-9-12-25-13-10-21/h1-2,6-7,17H,3-5,8-16H2
• InChIKey: QQMNDWXUMPSJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: 4-{[2-(4-morpholinylmethyl)-1-piperidinyl]acetyl}-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.480087
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8040423
• LogD (pH = 7.4): 0.8971778
• Log P: 1.3476018
• Molar Refractivity: 100.8659 cm^3
• Polarizability: 39.543365 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -3.92
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4