dimethyl({4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase ID: 485623
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)noc2c1CCCC2
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C22H29N3O2/c1-24(2)15-16-10-12-17(13-11-16)19-8-5-6-14-25(19)22(26)21-18-7-3-4-9-20(18)27-23-21/h10-13,19H,3-9,14-15H2,1-2H3
• InChIKey: LYIULNGUNUNTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperidinyl]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6570393
• LogD (pH = 7.4): 2.287298
• Log P: 3.8139849
• Molar Refractivity: 108.481 cm^3
• Polarizability: 40.749844 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -3.85
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4