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

• ChemBase编号: 839326
• 分子式: C26H33N3O2S
• 平均质量: 451.62412
• 单一同位素质量: 451.22934831
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(cc1)OCCN1CCN(C(=O)CC)CC1)C
• Canonical SMILES: CCC(=O)N1CCN(CC1)CCOc1ccc(cc1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C26H33N3O2S/c1-3-26(30)29-14-12-28(13-15-29)16-17-31-23-10-8-21(9-11-23)19-27(2)20-24-18-22-6-4-5-7-25(22)32-24/h4-11,18H,3,12-17,19-20H2,1-2H3
• InChIKey: LKOREGAWSAXYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}propan-1-one
• 别名: (1-benzothien-2-ylmethyl)methyl{4-[2-(4-propionyl-1-piperazinyl)ethoxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.038425766
• LogD (pH = 7.4): 2.784279
• Log P: 4.283103
• 摩尔折射率: 131.768 cm^3
• 极化性: 52.41608 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -2.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8