1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 497494
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: N1(C(=O)Cc2cscc2)CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)Cc1cscc1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H33N3O4S/c1-19(29)27-12-10-26(11-13-27)17-20-3-4-23(31-2)24(15-20)32-22-5-8-28(9-6-22)25(30)16-21-7-14-33-18-21/h3-4,7,14-15,18,22H,5-6,8-13,16-17H2,1-2H3
• InChIKey: AGRDIAGECDZTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-(thiophen-3-yl)ethanone
• 别名: 1-acetyl-4-(4-methoxy-3-{[1-(3-thienylacetyl)-4-piperidinyl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6147835
• LogD (pH = 7.4): 1.5027605
• Log P: 1.5417962
• 摩尔折射率: 129.3984 cm^3
• 极化性: 50.048634 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.62
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6