(1-benzothiophen-2-ylmethyl)({[4-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine

• ChemBase ID: 432366
• Molecular Formular: C27H31N3O4S2
• Molecular Mass: 525.68274
• Monoisotopic Mass: 525.17559849
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)c1c(C)onc1C
• InChI: InChI=1S/C27H31N3O4S2/c1-19-27(20(2)34-28-19)36(31,32)30-14-12-24(13-15-30)33-23-10-8-21(9-11-23)17-29(3)18-25-16-22-6-4-5-7-26(22)35-25/h4-11,16,24H,12-15,17-18H2,1-3H3
• InChIKey: GFONMSGSVSWZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)({[4-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)[(4-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• Synonyms: (1-benzothien-2-ylmethyl)[4-({1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl}oxy)benzyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95800644
• LogD (pH = 7.4): 2.6314938
• Log P: 4.0486507
• Molar Refractivity: 143.4562 cm^3
• Polarizability: 56.67469 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.76
• LOG S: -4.71
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 7