2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 764617
• 分子式: C31H32N4O4S
• 平均质量: 556.67518
• 单一同位素质量: 556.21442652
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2sccc2)C)CCN(c2ncccc2)CC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccn1)c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C31H32N4O4S/c1-33(20-26-5-4-16-40-26)19-25-17-23(24-8-10-28-29(18-24)39-22-38-28)7-9-27(25)37-21-31(36)35-14-12-34(13-15-35)30-6-2-3-11-32-30/h2-11,16-18H,12-15,19-22H2,1H3
• InChIKey: DQSKPUWSVFKJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: (5-(1,3-benzodioxol-5-yl)-2-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethoxy}benzyl)methyl(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.562304
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6132454
• LogD (pH = 7.4): 4.196067
• Log P: 4.8982024
• 摩尔折射率: 155.8749 cm^3
• 极化性: 61.061565 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.1
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9