1-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 791390
• Molecular Formular: C25H31N3O2S
• Molecular Mass: 437.59754
• Monoisotopic Mass: 437.21369825
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(cc1)OCCN1CCN(C(=O)C)CC1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H31N3O2S/c1-20(29)28-13-11-27(12-14-28)15-16-30-23-9-7-21(8-10-23)18-26(2)19-24-17-22-5-3-4-6-25(22)31-24/h3-10,17H,11-16,18-19H2,1-2H3
• InChIKey: UXALOQSTFZCEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[2-(4-acetyl-1-piperazinyl)ethoxy]phenyl}-N-(1-benzothien-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8010954
• LogD (pH = 7.4): 2.0718985
• Log P: 3.582567
• Molar Refractivity: 127.1411 cm^3
• Polarizability: 50.570923 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.01
• LOG S: -2.16
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8