(1-benzothiophen-2-ylmethyl)[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine

• ChemBase ID: 498837
• Molecular Formular: C28H32N4O2S
• Molecular Mass: 488.64428
• Monoisotopic Mass: 488.22459728
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C28H32N4O2S/c1-20-16-26(31(3)29-20)28(33)32-14-12-24(13-15-32)34-23-10-8-21(9-11-23)18-30(2)19-25-17-22-6-4-5-7-27(22)35-25/h4-11,16-17,24H,12-15,18-19H2,1-3H3
• InChIKey: MGIFWGXHYVWJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• Synonyms: (1-benzothien-2-ylmethyl)[4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98625165
• LogD (pH = 7.4): 2.6598554
• Log P: 4.077015
• Molar Refractivity: 152.5659 cm^3
• Polarizability: 55.05963 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.85
• LOG S: -7.17
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7