2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 837927
• 分子式: C31H32FN3O3S
• 平均质量: 545.6674832
• 单一同位素质量: 545.21484112
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N2CCN(c3ccc(cc3)F)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C31H32FN3O3S/c32-25-6-8-26(9-7-25)34-11-13-35(14-12-34)31(36)21-38-29-10-5-23(19-24(29)20-33-15-17-37-18-16-33)28-22-39-30-4-2-1-3-27(28)30/h1-10,19,22H,11-18,20-21H2
• InChIKey: FGDZZQZLWACWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• 别名: 4-(5-(1-benzothien-3-yl)-2-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.011085
• LogD (pH = 7.4): 5.008443
• Log P: 5.0610557
• 摩尔折射率: 153.0799 cm^3
• 极化性: 60.72278 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.31
• LOG S: -6.34
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7