(1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase ID: 668033
• Molecular Formular: C28H32N4O2S2
• Molecular Mass: 520.70928
• Monoisotopic Mass: 520.19666828
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C28H32N4O2S2/c1-21-29-26(20-35-21)28(33)32-13-11-31(12-14-32)15-16-34-24-9-7-22(8-10-24)18-30(2)19-25-17-23-5-3-4-6-27(23)36-25/h3-10,17,20H,11-16,18-19H2,1-2H3
• InChIKey: KOYIZOSCXLAZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• Synonyms: (1-benzothien-2-ylmethyl)methyl[4-(2-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}ethoxy)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.60306215
• LogD (pH = 7.4): 3.148216
• Log P: 4.6044493
• Molar Refractivity: 147.0887 cm^3
• Polarizability: 57.631077 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.81
• LOG S: -4.35
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9