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

• ChemBase编号: 791390
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 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

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8010954
• LogD (pH = 7.4): 2.0718985
• Log P: 3.582567
• 摩尔折射率: 127.1411 cm^3
• 极化性: 50.570923 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -2.16
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8